diff --git a/_sources/docs/spec_prop/hf_param_energy.ipynb b/_sources/docs/spec_prop/hf_param_energy.ipynb index b3ace1421..076065ae5 100644 --- a/_sources/docs/spec_prop/hf_param_energy.ipynb +++ b/_sources/docs/spec_prop/hf_param_energy.ipynb @@ -171,7 +171,8 @@ "source": [ "In order, we have introduced:\n", "\n", - "1. The Hermitian electronic Hessian\n", + "The Hermitian electronic Hessian\n", + "\n", "$$\n", "\\mathbf{E}^{[2]} = \n", "\\begin{pmatrix}\n", @@ -179,7 +180,9 @@ "\\mathbf{B}^* & \\mathbf{A}^* \\\\\n", "\\end{pmatrix}\n", "$$\n", + "\n", "with blocks\n", + "\n", "$$\n", "A_{mn} =\n", "\\left.\n", @@ -211,7 +214,8 @@ "tags": [] }, "source": [ - "2. The (unknown) response vector\n", + "The (unknown) response vector\n", + "\n", "$$\n", "\\mathbf{N} =\n", "\\begin{pmatrix}\n", @@ -219,7 +223,9 @@ "\\mathbf{Z}^*\n", "\\end{pmatrix}\n", "$$\n", + "\n", "with \n", + "\n", "$$\n", "Z_n = \n", "\\left.\n", @@ -239,7 +245,8 @@ "tags": [] }, "source": [ - "3. And the property gradient\n", + "And the property gradient\n", + "\n", "$$\n", "\\mathbf{B}^{[1]} =\n", "\\begin{pmatrix}\n", @@ -247,7 +254,9 @@ "\\mathbf{g}^* \\\\\n", "\\end{pmatrix}\n", "$$\n", + "\n", "with\n", + "\n", "$$\n", "g_m = \n", "\\left.\n", diff --git a/_sources/docs/tutorials/vib_ir_exercises.ipynb b/_sources/docs/tutorials/vib_ir_exercises.ipynb index 7b635fc38..82ed2832f 100644 --- a/_sources/docs/tutorials/vib_ir_exercises.ipynb +++ b/_sources/docs/tutorials/vib_ir_exercises.ipynb @@ -417,11 +417,11 @@ "# Either optimize the geometries\n", "# Uncomment below\n", "# ethene_opt_drv.ostream.unmute()\n", - "# opt_ethene = ethene_opt_drv.compute(ethene, ethene_basis, ethene_scf_drv)\n", + "# opt_ethene = ethene_opt_drv.compute(ethene, ethene_basis)\n", "# fluoroethene_opt_drv.ostream.unmute()\n", - "# opt_fluoroethene = fluoroethene_opt_drv.compute(fluoroethene, fluoroethene_basis, fluoroethene_scf_drv)\n", + "# opt_fluoroethene = fluoroethene_opt_drv.compute(fluoroethene, fluoroethene_basis)\n", "# chloroethene_opt_drv.ostream.unmute()\n", - "# opt_chloroethene = chloroethene_opt_drv.compute(chloroethene, chloroethene_basis, chloroethene_scf_drv)\n", + "# opt_chloroethene = chloroethene_opt_drv.compute(chloroethene, chloroethene_basis)\n", "\n", "# Or read them from file if already calculated\n", "opt_ethene = vlx.Molecule.read_xyz_file(\"../../data/ir_raman/opt_ethene.xyz\")\n", @@ -624,9 +624,9 @@ "chloroethene_hessian_drv.update_settings(method_settings, hessian_settings)\n", "\n", "# Calculate\n", - "# ethene_hessian_drv.compute(ethene, ethene_basis, ethene_scf_drv)\n", - "# fluoroethene_hessian_drv.compute(fluoroethene, fluoroethene_basis, fluoroethene_scf_drv)\n", - "# chloroethene_hessian_drv.compute(chloroethene, chloroethene_basis, chloroethene_scf_drv)\n", + "# ethene_hessian_drv.compute(ethene, ethene_basis)\n", + "# fluoroethene_hessian_drv.compute(fluoroethene, fluoroethene_basis)\n", + "# chloroethene_hessian_drv.compute(chloroethene, chloroethene_basis)\n", "\n", "# Or read from file:\n", "import h5py\n", diff --git a/docs/spec_prop/hf_param_energy.html b/docs/spec_prop/hf_param_energy.html index 406ea08bb..9802f247b 100644 --- a/docs/spec_prop/hf_param_energy.html +++ b/docs/spec_prop/hf_param_energy.html @@ -738,75 +738,69 @@

Linear response equation -

  • The Hermitian electronic Hessian -$$ -\mathbf{E}^{[2]} =

    • - -
    -()#\[\begin{pmatrix} +

    The Hermitian electronic Hessian

    +
    +\[\begin{split} +\mathbf{E}^{[2]} = +\begin{pmatrix} \mathbf{A} & \mathbf{B} \\ \mathbf{B}^* & \mathbf{A}^* \\ -\end{pmatrix}\]
    +\end{pmatrix} +\end{split}\]
    +

    with blocks

    \[ -with blocks -\]
    -

    A_{mn} = +A_{mn} = \left. \frac{ \partial^2 E(\kappa, F) }{ \partial \kappa_{m}^* \partial \kappa_{n} } -\right|{F = 0} ; \qquad -B{mn} = +\right|_{F = 0} ; \qquad +B_{mn} = \left. \frac{ \partial^2 E(\kappa, F) }{ \partial \kappa_{m}^* \partial \kappa_{n}^* } -\right|_{F = 0} -$$

    -
      -

    1. The (unknown) response vector -$$ -\mathbf{N} =

      2. -
    -
    -()#\[\begin{pmatrix} +\right|_{F = 0} +\]
    +

    The (unknown) response vector

    +
    +\[\begin{split} +\mathbf{N} = +\begin{pmatrix} \mathbf{Z} \\ \mathbf{Z}^* -\end{pmatrix}\]
    +\end{pmatrix} +\end{split}\] +

    with

    \[ -with -\]
    -

    Z_n = +Z_n = \left. \frac{d \kappa_n}{d F_\alpha} \right|_{F=0} -$$

    -
      -

    1. And the property gradient -$$ -\mathbf{B}^{[1]} =

      2. -
    -
    -()#\[\begin{pmatrix} +\]
    +

    And the property gradient

    +
    +\[\begin{split} +\mathbf{B}^{[1]} = +\begin{pmatrix} \mathbf{g} \\ \mathbf{g}^* \\ -\end{pmatrix}\]
    +\end{pmatrix} +\end{split}\] +

    with

    \[ -with -\]
    -

    g_m = +g_m = \left. \frac{\partial^2 E(\kappa, F)}{\partial \kappa_{m}^* \partial F_\alpha} \right|_{F=0} -$$

    +\]

    Baker–Campbell–Hausdorff expansion#

    diff --git a/docs/tutorials/vib_ir.html b/docs/tutorials/vib_ir.html index b0e672566..4e354e3e8 100644 --- a/docs/tutorials/vib_ir.html +++ b/docs/tutorials/vib_ir.html @@ -32,7 +32,7 @@ - + diff --git a/docs/tutorials/vib_ir_exercises.html b/docs/tutorials/vib_ir_exercises.html index 7136de530..20ae69277 100644 --- a/docs/tutorials/vib_ir_exercises.html +++ b/docs/tutorials/vib_ir_exercises.html @@ -32,7 +32,7 @@ - + @@ -736,8 +736,8 @@

    Exercises -
    -

    You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
    +

    +

    You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
    jupyter labextension install jupyterlab_3dmol

    @@ -901,11 +901,11 @@

    SCF geometry optimization
    # Either optimize the geometries
 # Uncomment below
 # ethene_opt_drv.ostream.unmute()
-# opt_ethene = ethene_opt_drv.compute(ethene, ethene_basis, ethene_scf_drv)
+# opt_ethene = ethene_opt_drv.compute(ethene, ethene_basis)
 # fluoroethene_opt_drv.ostream.unmute()
-# opt_fluoroethene = fluoroethene_opt_drv.compute(fluoroethene, fluoroethene_basis, fluoroethene_scf_drv)
+# opt_fluoroethene = fluoroethene_opt_drv.compute(fluoroethene, fluoroethene_basis)
 # chloroethene_opt_drv.ostream.unmute()
-# opt_chloroethene = chloroethene_opt_drv.compute(chloroethene, chloroethene_basis, chloroethene_scf_drv)
+# opt_chloroethene = chloroethene_opt_drv.compute(chloroethene, chloroethene_basis)
 
 # Or read them from file if already calculated
 opt_ethene = vlx.Molecule.read_xyz_file("../../data/ir_raman/opt_ethene.xyz")
@@ -1010,9 +1010,9 @@ 
    Hessians
 chloroethene_hessian_drv.update_settings(method_settings, hessian_settings)
 
 # Calculate
-# ethene_hessian_drv.compute(ethene, ethene_basis, ethene_scf_drv)
-# fluoroethene_hessian_drv.compute(fluoroethene, fluoroethene_basis, fluoroethene_scf_drv)
-# chloroethene_hessian_drv.compute(chloroethene, chloroethene_basis, chloroethene_scf_drv)
+# ethene_hessian_drv.compute(ethene, ethene_basis)
+# fluoroethene_hessian_drv.compute(fluoroethene, fluoroethene_basis)
+# chloroethene_hessian_drv.compute(chloroethene, chloroethene_basis)
 
 # Or read from file:
 import h5py
@@ -1285,8 +1285,8 @@ 
    Vibrational analysis
    -
    -

    You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
    +

    +

    You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
    jupyter labextension install jupyterlab_3dmol

    @@ -1509,9 +1509,9 @@

    IR intensities and Raman activities 
    Ground state dipole moments:   x             y            z       
 
-Ethene                     : -0.00 a.u.     0.00 a.u.    0.00 a.u.
+Ethene                     : -0.00 a.u.    -0.00 a.u.    0.00 a.u.
 Fluoroethene               : -0.79 a.u.     0.39 a.u.    0.00 a.u.
-Chloroethene               : -0.77 a.u.     0.59 a.u.    0.00 a.u.
+Chloroethene               : -0.77 a.u.     0.59 a.u.   -0.00 a.u.
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90, 92, 100, 102, 108, 120, 124, 125, 126, 129, 133, 143, 144, 148, 153, 159], "default": [0, 3, 6, 7, 18, 20, 21, 36, 42, 46, 65, 113, 122, 137], "setup": [0, 8, 20, 27, 34, 36, 41, 70, 72, 76, 81, 82, 89, 98, 100, 120, 125, 143, 148], "threshold": [0, 3, 10, 20, 41, 60, 70, 72, 75, 76, 83, 89, 90, 98, 100, 101, 120, 124, 125, 142, 143, 148], "guess": [0, 3, 7, 14, 20, 21, 26, 33, 39, 64, 70, 72, 92, 100, 120, 125, 143, 144, 148], "etc": [0, 19, 30, 43, 99, 111, 142, 149], "base": [0, 3, 8, 14, 15, 21, 26, 33, 38, 41, 42, 43, 46, 47, 49, 50, 52, 55, 60, 62, 67, 68, 70, 73, 80, 83, 96, 99, 102, 105, 115, 122, 129, 130, 149, 153, 156], "constructor": 0, "get_scf_type_str": 0, "overload": 0, "inherit": [0, 117], "ao_basi": [0, 144], "min_basi": 0, "data": [0, 8, 43, 47, 51, 52, 58, 60, 62, 65, 70, 76, 91, 92, 100, 105, 131, 132, 133, 141, 153, 154, 156, 157], "minim": [0, 3, 4, 7, 12, 14, 15, 16, 19, 20, 21, 26, 34, 36, 38, 42, 47, 60, 64, 70, 71, 92, 101, 139, 143, 148, 149, 157], 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20, 24, 26, 28, 31, 33, 36, 38, 41, 47, 49, 60, 61, 70, 71, 75, 76, 78, 82, 83, 84, 86, 88, 89, 91, 96, 97, 98, 99, 105, 111, 113, 117, 120, 122, 132, 142, 143, 144, 150, 153, 157], "occupi": [0, 3, 4, 7, 10, 11, 14, 15, 17, 18, 20, 21, 22, 24, 25, 26, 28, 29, 30, 31, 33, 46, 49, 70, 72, 75, 80, 86, 88, 90, 94, 96, 97, 101, 111, 113, 115, 120, 122, 124, 125, 141, 142, 143, 144, 149, 150, 157], "beta": [0, 3, 6, 7, 13, 15, 17, 18, 19, 20, 24, 26, 28, 31, 33, 36, 38, 41, 47, 70, 71, 74, 75, 76, 78, 82, 83, 84, 88, 89, 91, 96, 97, 98, 111, 113, 117, 120, 122, 143, 144, 150, 153, 157], "print_attribut": 0, "attribut": [0, 1], "print_keyword": [0, 100], "input": [0, 17, 43, 47, 100, 133], "keyword": [0, 3], "set_start_orbit": 0, "arrai": [0, 3, 4, 7, 8, 10, 13, 18, 20, 21, 24, 27, 33, 38, 39, 43, 44, 47, 52, 60, 62, 70, 75, 81, 83, 86, 88, 92, 97, 99, 101, 106, 113, 120, 131, 132, 142, 143, 148, 156, 157], "checkpoint": [0, 132, 143, 156], "file": [0, 20, 21, 26, 39, 43, 47, 62, 65, 67, 70, 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[3, 15, 72, 82, 86, 94, 125, 141, 143, 153], "easili": [3, 20, 27, 46, 47, 52, 55, 60, 72, 82, 106, 120, 142, 144], "manipul": [3, 21, 29, 62, 157], "effici": [3, 33, 43, 46, 47, 49, 67, 89, 91, 103], "unfortun": [3, 71], "criteria": [3, 19, 55], "oppos": [3, 47], "explicitli": [3, 17, 19, 22, 40, 46, 76, 91, 96, 98, 113, 143, 144], "gaussian": [3, 46, 70, 130, 131, 132, 156], "nuclei": [3, 4, 25, 31, 36, 39, 40, 47, 55, 144, 150], "interelectron": 3, "veri": [3, 4, 6, 8, 18, 20, 21, 33, 43, 45, 46, 47, 52, 53, 59, 60, 62, 69, 70, 72, 82, 89, 99, 101, 111, 113, 120, 122, 123, 128, 139, 141, 142, 143, 144, 149], "difficult": [3, 16, 46, 47, 55, 143], "coupl": [3, 15, 21, 27, 45, 46, 47, 49, 50, 55, 61, 67, 72, 78, 81, 88, 99, 102, 103, 106, 111, 117, 128, 141, 144, 149, 150], "explicit": [3, 4, 5, 10, 14, 20, 21, 29, 46, 49, 68, 70, 71, 73, 75, 83, 91, 103, 113, 120, 142, 143, 144, 148], "product": [3, 4, 11, 20, 25, 26, 28, 33, 61, 80, 82, 91, 92, 99, 100, 102, 136, 145], "sinc": [3, 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59, 90, 91, 101, 105, 122, 147], "csf": 3, "fix": [3, 4, 20, 21, 25, 46, 47, 55, 62, 74, 82, 90, 92, 100, 108, 124], "linear": [3, 12, 14, 15, 20, 21, 28, 29, 31, 38, 43, 45, 46, 49, 61, 66, 67, 70, 72, 76, 78, 83, 84, 88, 91, 93, 96, 97, 98, 99, 102, 104, 111, 113, 117, 120, 124, 125, 129, 130, 131, 141, 143, 144, 148], "combin": [3, 6, 11, 15, 19, 21, 28, 31, 46, 47, 60, 61, 64, 66, 72, 78, 82, 88, 90, 91, 102, 140, 144, 149, 153], "attract": [3, 5, 8, 16, 21, 25, 39, 47, 69, 143, 144], "eigenfunct": [3, 15, 26, 31, 100, 122], "adapt": [3, 31, 38, 60, 69, 73, 97, 146], "less": [3, 7, 14, 18, 21, 66, 76, 83, 105, 108, 128, 149], "numer": [3, 5, 7, 14, 18, 22, 43, 48, 50, 52, 55, 61, 66, 67, 73, 82, 84, 89, 130, 132, 150], "than": [3, 4, 7, 11, 20, 21, 22, 25, 27, 30, 33, 39, 42, 43, 46, 47, 49, 52, 60, 61, 65, 72, 75, 80, 82, 84, 89, 90, 91, 96, 98, 101, 105, 108, 120, 122, 123, 124, 129, 139, 143, 144, 149, 153], "ha": [3, 5, 7, 8, 11, 13, 15, 19, 20, 21, 22, 25, 27, 29, 33, 38, 42, 43, 45, 46, 47, 50, 59, 60, 61, 64, 70, 71, 72, 74, 75, 76, 80, 82, 88, 89, 90, 92, 96, 98, 101, 102, 105, 106, 108, 111, 113, 115, 117, 120, 123, 124, 129, 136, 139, 142, 143, 144, 148, 149, 153], "standpoint": 3, "howev": [3, 6, 16, 17, 18, 20, 21, 24, 25, 33, 45, 46, 49, 55, 60, 61, 72, 75, 84, 89, 98, 99, 100, 101, 102, 103, 111, 117, 120, 122, 124, 128, 143, 144, 148, 149, 150], "allow": [3, 5, 16, 21, 22, 38, 41, 43, 45, 47, 52, 66, 68, 69, 70, 76, 82, 89, 91, 92, 99, 100, 102, 122, 141, 148, 149, 154], "outweigh": 3, "benefit": [3, 43], "slightli": [3, 21, 65, 111, 122, 149], "now": [3, 5, 10, 20, 21, 22, 25, 33, 42, 43, 45, 46, 47, 49, 52, 55, 60, 62, 65, 66, 70, 73, 75, 83, 90, 92, 100, 101, 106, 111, 113, 122, 125, 130, 131, 136, 139, 142, 144, 148, 153, 154, 156], "occup": [3, 7, 9, 20, 21, 24, 29, 33, 70, 75, 90, 101, 120, 122, 124, 125, 143, 145, 148, 150], "both": [3, 4, 8, 10, 17, 19, 20, 21, 24, 28, 29, 31, 33, 38, 43, 46, 47, 49, 55, 60, 69, 70, 72, 74, 75, 76, 78, 82, 84, 88, 90, 91, 92, 94, 111, 113, 120, 125, 130, 131, 132, 133, 136, 141, 143, 144, 148, 149, 152, 156], "match": [3, 20, 22, 33, 52, 101, 122, 129], "choic": [3, 10, 14, 18, 21, 27, 34, 38, 43, 47, 56, 58, 60, 78, 82, 84, 88, 128, 133], "lexic": 3, "revers": [3, 11, 17, 20, 21, 81, 91, 92, 94], "beyond": [3, 21, 33, 43, 53, 67, 143, 144, 149], "scope": [3, 21, 143, 149], "fortun": [3, 16, 71], "_2": [3, 4, 8, 11, 16, 20, 22, 25, 28, 30, 38, 66, 97, 120, 122, 123, 132, 136, 142, 143, 144, 146, 150, 153], "fock": [3, 4, 5, 6, 8, 13, 14, 19, 20, 21, 24, 25, 27, 28, 32, 34, 36, 38, 39, 41, 43, 46, 49, 50, 70, 71, 72, 76, 80, 88, 89, 92, 96, 97, 98, 100, 104, 105, 108, 111, 113, 120, 121, 122, 125, 136, 137, 143, 148, 150], "triplet": [3, 20, 31, 70, 122, 123, 136, 148], "unrestrict": [3, 9, 120, 121, 136, 137, 143, 144, 145, 148], "actual": [3, 20, 33, 43, 47, 49, 75, 90, 101, 122, 148], "could": [3, 20, 21, 43, 124, 143, 144, 147, 148], "singlet": [3, 20, 31, 70, 97, 122, 123, 124, 125, 142, 144, 145, 148, 153], "without": [3, 21, 27, 33, 42, 69, 73, 76, 82, 98, 101, 143, 144, 159], "np": [3, 4, 6, 7, 8, 10, 14, 17, 18, 20, 21, 22, 24, 25, 26, 27, 28, 29, 31, 33, 38, 39, 44, 47, 52, 58, 60, 62, 65, 70, 72, 75, 78, 81, 83, 86, 88, 92, 94, 96, 97, 99, 100, 101, 105, 106, 113, 115, 120, 124, 125, 130, 131, 132, 136, 139, 142, 143, 144, 145, 148, 151, 153, 156, 157], "o2_xyz": [3, 33], "600000000000": [3, 33], "000000000000": [3, 6, 7, 8, 10, 14, 17, 18, 21, 22, 33, 52, 72, 76, 83, 86, 89, 98], "set_multipl": [3, 20, 21, 24, 33, 120, 122, 136, 143, 144], "jupyt": [3, 4, 6, 7, 11, 13, 14, 18, 22, 24, 25, 26, 34, 36, 39, 41, 42, 43, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 140, 142, 143, 144, 151, 153, 154, 156, 157, 159], "scfunrestricteddriv": [3, 20, 21, 24, 33, 120, 122, 136, 143, 144], "fci": [3, 4, 8, 20, 21, 22, 33, 75, 101, 120], "Then": [3, 33, 65, 82, 124], "ciexpans": [3, 21, 33, 75], 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29, 33, 42, 43, 52, 67, 72, 75, 81, 91, 101, 122, 124, 128, 140, 143, 144, 149], "det": [3, 19, 30, 33], "determinant_list": [3, 33], "occ_alpha": [3, 33], "occ_beta": [3, 33], "222aa0": [3, 24], "22a2a0": 3, "2a22a0": 3, "a222a0": 3, "22aa20": 3, "2a2a20": 3, "a22a20": 3, "2aa220": 3, "a2a220": 3, "aa2220": [3, 24], "22aaab": 3, "2a2aab": 3, "a22aab": 3, "2aa2ab": 3, "a2a2ab": 3, "aa22ab": 3, "2aaa2b": 3, "a2aa2b": 3, "aa2a2b": 3, "aaa22b": 3, "222a0a": 3, "22a20a": 3, "2a220a": 3, "a2220a": 3, "22aaba": 3, "2a2aba": 3, "a22aba": 3, "2aa2ba": 3, "a2a2ba": 3, "aa22ba": 3, "22aa02": 3, "2a2a02": 3, "a22a02": 3, "2aa202": 3, "a2a202": 3, "aa2202": 3, "2aaab2": 3, "a2aab2": 3, "aa2ab2": 3, "aaa2b2": 3, "2220aa": 3, "22abaa": 3, "2a2baa": 3, "a22baa": 3, "22a02a": 3, "2a202a": 3, "a2202a": 3, "2aab2a": 3, "a2ab2a": 3, "aa2b2a": 3, "22a0a2": 3, "2a20a2": 3, "a220a2": 3, "2aaba2": 3, "a2aba2": 3, "aa2ba2": 3, "2aa022": 3, "a2a022": 3, "aa2022": 3, "aaab22": 3, "22baaa": 3, "2202aa": 3, 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100, 103, 105, 113], "term": [3, 6, 7, 8, 15, 16, 19, 20, 22, 24, 25, 26, 27, 31, 33, 39, 43, 44, 45, 46, 49, 52, 53, 55, 58, 59, 60, 61, 70, 71, 72, 73, 74, 78, 80, 82, 88, 89, 90, 91, 96, 97, 100, 111, 113, 141, 142, 143, 149], "formul": [3, 5, 12, 15, 19, 21, 43, 67, 73, 104, 144, 149, 153], "singli": [3, 21, 24, 33, 72, 75, 97, 122, 125, 143], "compar": [3, 4, 5, 15, 18, 19, 20, 21, 22, 27, 33, 34, 38, 41, 46, 49, 52, 56, 59, 60, 62, 70, 72, 73, 76, 83, 86, 88, 90, 92, 94, 96, 99, 106, 111, 113, 124, 126, 128, 129, 132, 136, 142, 143, 144, 146, 147, 148, 149, 151, 153], "easi": [3, 20, 21, 43, 45, 46, 47, 75, 105, 144], "deriv": [3, 4, 7, 19, 21, 22, 31, 33, 38, 45, 46, 48, 49, 50, 52, 55, 60, 61, 66, 67, 68, 73, 76, 80, 84, 86, 89, 90, 91, 98, 99, 100, 108, 111, 130, 132, 142, 150, 158], "standard": [3, 4, 8, 18, 19, 20, 21, 26, 43, 55, 71, 75, 89, 91, 99, 101, 108, 120, 141, 143, 144, 149, 150], "quantiz": [3, 9, 33, 72, 75], "reconcil": 3, "Being": 3, "those": [3, 6, 10, 18, 21, 25, 42, 43, 45, 46, 47, 48, 69, 72, 75, 80, 82, 90, 91, 92, 94, 105, 115, 124, 130, 143], "mo": [3, 4, 9, 10, 11, 13, 14, 15, 18, 21, 24, 25, 26, 28, 29, 33, 38, 39, 46, 49, 70, 71, 72, 75, 81, 86, 88, 94, 96, 97, 102, 105, 113, 120, 122, 125, 126, 137, 142, 143, 147, 148, 149, 150, 153, 157], "leav": [3, 11, 15, 25, 46, 63, 66, 91, 130, 132], "outsid": [3, 18, 20, 21, 34, 52, 90, 124], "inact": [3, 20, 21, 24, 33, 75, 90, 101, 111, 120, 124], "done": [3, 17, 20, 21, 42, 46, 47, 55, 70, 72, 73, 101, 106, 113, 117, 120, 125, 130, 133, 142, 143, 144, 148, 149, 150], "i_": [3, 61, 82], "h_": [3, 15, 21, 29, 33, 46, 49, 66, 72], "qi": [3, 46, 49], "ao": [3, 6, 7, 9, 18, 21, 24, 26, 28, 33, 38, 39, 46, 49, 61, 70, 75, 91, 113], "mu": [3, 6, 8, 15, 16, 33, 38, 39, 40, 46, 49, 61, 75, 76, 82, 83, 84, 86, 88, 89, 91, 98, 99, 100, 102, 111, 113, 117, 130, 144, 146, 150], "nu": [3, 15, 40, 46, 49, 66, 76, 89, 98], "lambda": [3, 14, 22, 25, 33, 36, 38, 45, 46, 49, 55, 61, 66, 82, 91, 94, 113, 117, 150], "sigma": [3, 10, 11, 21, 26, 33, 46, 47, 49, 71, 72, 76, 82, 83, 90, 91, 92, 98, 101, 102, 105, 120, 122, 124, 142, 144, 151], "repuls": [3, 4, 7, 8, 14, 15, 16, 20, 22, 25, 33, 35, 46, 47, 69, 70, 80, 120, 125, 143, 144, 148], "v_": [3, 7, 19, 39, 46, 47, 49, 80, 108], "nn": [3, 14, 46, 49], "nin": [3, 21], "n_inact": [3, 21], "nact": [3, 21], "n_activ": [3, 20, 21, 33, 120], "nba": [3, 21, 26], "n_orbit": 3, "v_nn": 3, "v_nuc": [3, 7, 14, 21, 39], "nuclear_repulsion_energi": [3, 7, 14, 21, 22, 25, 39], "kinetic_drv": [3, 7, 14, 17, 21, 39], "nucpot_drv": [3, 7, 14, 17, 21, 39], "nuclearpotentialintegralsdriv": [3, 7, 14, 17, 21, 22, 25, 39], "eri_drv": [3, 7, 14, 17, 21, 22, 25, 39], "electronrepulsionintegralsdriv": [3, 7, 14, 17, 21, 22, 39], "compute_in_memori": [3, 7, 14, 17, 21, 22, 25, 33, 39, 70, 86, 113], "alpha_to_numpi": [3, 21], "cact": [3, 21], "din": [3, 21], "mi": 3, "ni": 3, "mn": [3, 61, 70, 72, 86, 117, 159], "jin": [3, 21, 67], "mnl": 3, "coulomb": [3, 4, 7, 15, 19, 25, 33, 47, 49, 67, 73, 98, 143, 150], "kin": [3, 21], "mln": 3, "fin": [3, 21], "ein": [3, 21, 33], "transform": [3, 9, 10, 11, 15, 18, 21, 24, 28, 33, 43, 46, 66, 70, 71, 72, 75, 82, 84, 94, 97, 102, 130, 131, 132, 150, 153, 156], "ftu": [3, 21, 33], "qu": [3, 21, 46, 75], "pt": [3, 21, 46, 75], "tu": [3, 21, 75, 150], "pqrw": [3, 21], "pqr": [3, 17, 21, 22, 28, 29, 46, 70], "sw": [3, 21], "pqvw": [3, 21], "rv": [3, 21], "puvw": [3, 21], "tuvw": [3, 21, 33], "assert": [3, 73], "inen": [3, 33], "0e": [3, 7, 20, 65, 70, 72, 75, 76, 86, 89, 90, 98, 100, 101, 106, 120, 124, 125, 142, 143, 144, 148, 151, 153], "assert_almost_equ": [3, 33], "sc_diag": [3, 33], "occa": [3, 33, 143, 144], "occb": [3, 33, 143, 144], "inc": [3, 33], "sc_1exc": [3, 33], "ss_occ": [3, 33], "os_occ": [3, 33], "opposit": [3, 11, 20, 22, 28, 33, 47, 55, 60, 64, 96, 143], "sc_ss1exc": [3, 33], "sc_os1exc": [3, 33], "part": [3, 7, 8, 15, 19, 22, 27, 29, 33, 35, 38, 39, 43, 46, 47, 61, 70, 71, 72, 83, 90, 94, 97, 100, 101, 103, 104, 113, 124, 133, 142, 144, 149, 153, 156], "brought": [3, 55, 123], "maximum": [3, 8, 14, 20, 27, 33, 60, 65, 67, 86, 122], "concord": 3, "produc": [3, 47, 82, 92, 124], "switch": [3, 52, 74, 99, 101, 111], "until": [3, 14, 16, 19, 41, 60], "introduc": [3, 4, 9, 10, 14, 15, 16, 19, 22, 24, 25, 26, 27, 29, 36, 38, 46, 47, 53, 55, 56, 65, 69, 73, 74, 80, 82, 86, 88, 90, 91, 97, 100, 105, 122, 143, 144, 149], "phase": [3, 15, 29, 30, 33, 41, 46, 47, 67, 82, 88, 111, 113, 142, 144, 147], "conveni": [3, 4, 14, 15, 26, 29, 42, 46, 70, 88, 91, 97, 100, 124, 150], "achiev": [3, 5, 11, 14, 36, 43, 47, 60, 66, 67, 69, 101, 113, 141, 143, 144, 149, 153], "appli": [3, 11, 16, 19, 20, 21, 29, 33, 46, 47, 58, 60, 65, 66, 69, 70, 72, 74, 75, 76, 82, 83, 91, 96, 98, 99, 100, 101, 111, 117, 122, 125, 128, 144, 149], "twice": [3, 27, 31, 72], "keep": [3, 22, 69, 91, 101, 122, 136], "bring": [3, 21, 75, 101, 143, 144], "excite_alpha": [3, 33], "excite_beta": [3, 33], "associ": 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125, 131, 132, 142, 143, 144, 150, 154, 156, 157], "precondition": 3, "residu": [3, 19, 33, 70, 72, 73, 75, 76, 78, 89, 90, 98, 99, 117, 124, 148], "improv": [3, 21, 27, 33, 41, 47, 55, 60, 62, 67, 72, 75, 94, 101, 128, 143, 145, 149], "small": [3, 4, 18, 19, 20, 21, 22, 25, 26, 35, 38, 42, 43, 46, 47, 49, 52, 53, 55, 60, 69, 72, 86, 89, 91, 92, 99, 101, 102, 111, 113, 115, 122, 126, 136, 142, 143, 144, 148], "sometim": [3, 21, 26, 43, 46, 69, 75, 120, 124, 150], "quantiti": [3, 6, 20, 30, 38, 46, 70, 73, 74, 82, 84, 89, 91, 98, 99, 111, 150], "equal": [3, 4, 7, 8, 10, 11, 14, 15, 16, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 30, 31, 36, 38, 41, 46, 47, 55, 78, 82, 83, 86, 88, 89, 98, 100, 101, 102, 113, 120, 122, 124, 143, 144, 149, 150], "hundr": [3, 35, 53], "million": 3, "had": [3, 42, 49, 122], "trivial": [3, 15, 16, 25, 30, 46, 61, 83, 88, 101, 113, 148], "vec0": [3, 33], "random": [3, 27, 46, 55, 67, 82, 97, 111, 113], "rand": [3, 27, 97], "dot": [3, 6, 7, 14, 18, 60, 61, 82, 86, 91, 99, 106, 111, 113, 143, 148], "domin": [3, 7, 19, 72, 75, 86, 89, 105, 113, 120, 142, 143, 144, 153], "perform": [3, 6, 7, 8, 10, 11, 13, 14, 15, 18, 19, 20, 21, 22, 38, 39, 42, 43, 45, 46, 47, 51, 52, 56, 58, 60, 62, 64, 65, 67, 68, 72, 76, 82, 89, 92, 97, 98, 99, 102, 105, 113, 115, 120, 122, 124, 125, 128, 132, 133, 136, 137, 139, 142, 143, 144, 145, 148, 149, 150, 153, 156, 157], "hdiag": 3, "lowest_st": 3, "argmin": [3, 44], "initialis": [3, 21], "resnorm": 3, "istep": 3, "0001": [3, 20, 81, 90, 101, 105, 120, 124, 156], "norm": [3, 7, 14, 20, 21, 33, 36, 38, 39, 52, 60, 61, 70, 72, 75, 89, 90, 101, 120, 124, 125, 131, 143, 148], "sigvec0": 3, "recomput": 3, "scratch": [3, 43, 132], "prevent": [3, 29, 38, 120], "diverg": [3, 82], "vec1": [3, 33], "orthonorm": [3, 10, 15, 21, 27, 29, 30, 33, 49, 72, 97], "sigvec1": 3, "smallham": 3, "62953840021837": 3, "71940126561879": 3, "72318392969424": 3, "72336778079267": 3, "72338867249744": 3, "72339137919488": 3, "7233918396856": 3, 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"active-or-passive-point-of-view"]], "Invariance of observables": [[11, "invariance-of-observables"]], "Symmetry operations": [[11, "symmetry-operations"]], "Point groups": [[11, "point-groups"]], "Character tables": [[11, "character-tables"]], "C_\\mathsf{2v}": [[11, "c-mathsf-2v"]], "C_\\mathsf{2h}": [[11, "c-mathsf-2h"]], "D_\\mathsf{2h}": [[11, "d-mathsf-2h"]], "Wave function symmetry": [[11, "wave-function-symmetry"]], "HF in VeloxChem": [[13, "hf-in-veloxchem"]], "Define the molecule": [[13, "define-the-molecule"]], "SCF information": [[13, "scf-information"]], "Visualizing molecular orbitals": [[13, "visualizing-molecular-orbitals"], [125, "visualizing-molecular-orbitals"], [137, "visualizing-molecular-orbitals"]], "SCF energy": [[14, "scf-energy"]], "Some system parameters": [[14, "some-system-parameters"]], "Getting integrals in AO basis": [[14, "getting-integrals-in-ao-basis"]], "Convergence measure": [[14, "convergence-measure"]], "SCF iterations": [[14, "scf-iterations"], [14, "id2"]], "Convergence acceleration": [[14, "convergence-acceleration"]], "Direct inversion iterative subspace": [[14, "direct-inversion-iterative-subspace"]], "Hartree\u2013Fock theory": [[15, "hartreefock-theory"]], "Lagrangian": [[15, "lagrangian"]], "Canonical form": [[15, "canonical-form"]], "In AO basis": [[15, "in-ao-basis"]], "Hartree\u2013Fock energy": [[15, "hartreefock-energy"]], "Koopmans theorem": [[15, "koopmans-theorem"]], "Brillouin theorem": [[15, "brillouin-theorem"]], "Roothaan\u2013Hall scheme": [[15, "roothaanhall-scheme"]], "Hohenberg\u2013Kohn theorems": [[16, "hohenbergkohn-theorems"]], "HK theorem I": [[16, "hk-theorem-i"]], "HK theorem II": [[16, "hk-theorem-ii"]], "N-representability": [[16, "n-representability"]], "Integrals": [[17, "integrals"]], "Ordering": [[17, "ordering"]], "Exposure to Python layer": [[17, "exposure-to-python-layer"]], "Overlap": [[17, "overlap"]], "Kinetic energy": [[17, "kinetic-energy"]], "Nuclear potential": [[17, "nuclear-potential"]], "One-electron Hamiltonian": [[17, "one-electron-hamiltonian"]], "Linear momentum": [[17, "linear-momentum"]], "Electric dipole moment": [[17, "electric-dipole-moment"]], "Magnetic dipole moment": [[17, "magnetic-dipole-moment"]], "Electron repulsion integrals": [[17, "electron-repulsion-integrals"]], "Integral transformations": [[17, "integral-transformations"]], "One-electron integrals": [[17, "one-electron-integrals"]], "MO to AO transformation": [[17, "mo-to-ao-transformation"]], "Two-electron integrals": [[17, "two-electron-integrals"], [150, "two-electron-integrals"]], "Conventional": [[17, "conventional"]], "Fock-matrix driven": [[17, "fock-matrix-driven"]], "Kernel integration": [[18, "kernel-integration"]], "Molecular grid points": [[18, "molecular-grid-points"]], "Density on grid points": [[18, "density-on-grid-points"]], "Kohn\u2013Sham method": [[19, "kohnsham-method"]], "Kohn\u2013Sham equation": [[19, "kohnsham-equation"]], "Exchange\u2013correlation functionals": [[19, "exchangecorrelation-functionals"]], "Local density approximation (LDA)": [[19, "local-density-approximation-lda"]], "Generalized gradient approximation (GGA)": [[19, "generalized-gradient-approximation-gga"]], "Meta generalized gradient approximation (mGGA)": [[19, "meta-generalized-gradient-approximation-mgga"]], "Hybrid exchange-correlation functionals": [[19, "hybrid-exchange-correlation-functionals"]], "Range separated exchange-correlation functionals": [[19, "range-separated-exchange-correlation-functionals"]], "Known deficiencies": [[19, "known-deficiencies"]], "MC-PDFT": [[20, "mc-pdft"]], "DFT for strong correlation": [[20, "dft-for-strong-correlation"]], "Pair-density functional theory": [[20, "pair-density-functional-theory"]], "Multiconfigurational pair-density functional theory": [[20, "multiconfigurational-pair-density-functional-theory"]], "MCSCF": [[21, "mcscf"], [33, "mcscf"], [124, "mcscf"]], "Strong/static correlation": [[21, "strong-static-correlation"]], "The Multiconfigurational Self-Consistent Field method (MCSCF)": [[21, "the-multiconfigurational-self-consistent-field-method-mcscf"]], "Illustrative example": [[21, "illustrative-example"]], "Theory": [[21, "theory"], [111, "theory"]], "Implementation": [[21, "implementation"], [60, "implementation"], [60, "id2"], [60, "id3"], [81, "implementation"], [94, "implementation"], [110, "implementation"]], "Multireference correlation": [[21, "multireference-correlation"]], "M\u00f8ller\u2013Plesset": [[22, "mollerplesset"]], "M\u00f8ller\u2013Plesset partitioning": [[22, "mollerplesset-partitioning"]], "Perturbation expansion in the fluctuation potential": [[22, "perturbation-expansion-in-the-fluctuation-potential"]], "Closed-shell reference state": [[22, "closed-shell-reference-state"]], "Illustration": [[22, "illustration"], [28, "illustration"], [28, "id3"], [88, "illustration"], [86, "illustration"]], "Hartree\u2013Fock reference state": [[22, "hartreefock-reference-state"]], "Integrals in the MO basis": [[22, "integrals-in-the-mo-basis"]], "The MP2 energy correction": [[22, "the-mp2-energy-correction"]], "Taylor expansion of the energy": [[22, "taylor-expansion-of-the-energy"]], "Multireference methods": [[23, "multireference-methods"], [93, "multireference-methods"]], "Natural orbitals": [[24, "natural-orbitals"]], "Restricted orbitals": [[24, "restricted-orbitals"]], "Unrestricted orbitals": [[24, "unrestricted-orbitals"]], "Operators and matrix elements": [[25, "operators-and-matrix-elements"]], "Single-electron systems": [[25, "single-electron-systems"], [31, "single-electron-systems"]], "Many-electron systems": [[25, "many-electron-systems"], [31, "many-electron-systems"]], "One-electron operators": [[25, "one-electron-operators"], [29, "one-electron-operators"]], "Action of one-electron operators on Slater determinants": [[25, "action-of-one-electron-operators-on-slater-determinants"]], "Commutator of one-electron operators": [[25, "commutator-of-one-electron-operators"]], "Two-electron operators": [[25, "two-electron-operators"], [29, "two-electron-operators"]], "Matrix elements for Slater determinants": [[25, "matrix-elements-for-slater-determinants"]], "Spin orbitals": [[25, "spin-orbitals"]], "Molecular orbitals": [[25, "molecular-orbitals"], [157, "molecular-orbitals"]], "Molecular Hamiltonian": [[25, "molecular-hamiltonian"]], "Adiabatic Born\u2013Oppenheimer approximation": [[25, "adiabatic-bornoppenheimer-approximation"]], "Matrix element of electronic Hamiltonian": [[25, "matrix-element-of-electronic-hamiltonian"]], "Expectation value of one-electron Hamiltonian": [[25, "expectation-value-of-one-electron-hamiltonian"]], "Expectation value of two-electron Hamiltonian": [[25, "expectation-value-of-two-electron-hamiltonian"]], "Expectation value of electronic Hamiltonian": [[25, "expectation-value-of-electronic-hamiltonian"]], "Orbitals and basis sets": [[26, "orbitals-and-basis-sets"]], "Electronic wave functions and molecular orbitals": [[26, "electronic-wave-functions-and-molecular-orbitals"]], "Linear combination of atomic orbitals": [[26, "linear-combination-of-atomic-orbitals"]], "Ordering of atomic orbitals": [[26, "ordering-of-atomic-orbitals"]], "Overlap matrix": [[26, "overlap-matrix"], [113, "overlap-matrix"]], "Basis sets of atomic orbitals": [[26, "basis-sets-of-atomic-orbitals"]], "Assign to molecule": [[26, "assign-to-molecule"]], "Basis set library": [[26, "basis-set-library"]], "Number of basis functions": [[26, "number-of-basis-functions"]], "Additional information": [[26, "additional-information"]], "Rayleigh\u2013Schr\u00f6dinger perturbation theory": [[27, "rayleighschrodinger-perturbation-theory"]], "Solving the RSPT master equation": [[27, "solving-the-rspt-master-equation"]], "Numerical illustration": [[27, "numerical-illustration"]], "Size extensivity in RSPT": [[27, "size-extensivity-in-rspt"]], "Zeroth- and first-order energies": [[27, "zeroth-and-first-order-energies"]], "Second-order energy": [[27, "second-order-energy"]], "Reduced particle densities": [[28, "reduced-particle-densities"]], "Probabilistic interpretation": [[28, "probabilistic-interpretation"], [28, "id1"], [30, "probabilistic-interpretation"]], "Expectation values": [[28, "expectation-values"], [28, "id2"]], "One-particle density operator": [[28, "one-particle-density-operator"]], "Two-particle density operator": [[28, "two-particle-density-operator"]], "Second quantization": [[29, "second-quantization"]], "Fock space": [[29, "fock-space"]], "Creation and annihilation operators": [[29, "creation-and-annihilation-operators"]], "Ground state": [[29, "ground-state"], [46, "ground-state"], [59, "ground-state"]], "Slater determinants": [[29, "slater-determinants"], [30, "slater-determinants"]], "Illustration for Fock space F(4,10)": [[29, "illustration-for-fock-space-f-4-10"]], "Hamiltonian": [[29, "hamiltonian"]], "Energy": [[29, "energy"]], "One-electron term": [[29, "one-electron-term"]], "Two-electron term": [[29, "two-electron-term"]], "Many-electron wave functions": [[30, "many-electron-wave-functions"]], "Hilbert space of state vectors": [[30, "hilbert-space-of-state-vectors"]], "Pauli principle": [[30, "pauli-principle"]], "Unitary orbital transformations": [[30, "unitary-orbital-transformations"]], "Normalization": [[30, "normalization"]], "N-particle density": [[30, "n-particle-density"]], "Electron spin": [[31, "electron-spin"]], "Spin and Slater determinants": [[31, "spin-and-slater-determinants"]], "All determinants": [[31, "all-determinants"]], "High-spin determinants": [[31, "high-spin-determinants"]], "HOMO\u2013LUMO excited determinants": [[31, "homolumo-excited-determinants"]], "Wave function theory": [[32, "wave-function-theory"]], "Exercises": [[33, "exercises"], [70, "exercises"], [92, "exercises"], [126, "exercises"], [131, "exercises"], [146, "exercises"]], "Hartree-Fock": [[33, "hartree-fock"]], "One-particle density matrix": [[33, "one-particle-density-matrix"]], "Several states": [[33, "several-states"]], "Calculate the closed-shell MP2 energy correction": [[33, "calculate-the-closed-shell-mp2-energy-correction"]], "Calculate the MP2 amplitudes": [[33, "calculate-the-mp2-amplitudes"]], "Calculate the MP2 energy correction using the t amplitudes": [[33, "calculate-the-mp2-energy-correction-using-the-t-amplitudes"]], "O\u2013H dissociation potential energy curve": [[33, "o-h-dissociation-potential-energy-curve"]], "Dipole moment": [[33, "dipole-moment"], [39, "dipole-moment"]], "HF dipole moment": [[33, "hf-dipole-moment"]], "Unrelaxed MP2 dipole moment": [[33, "unrelaxed-mp2-dipole-moment"]], "Approximate relaxed MP2 dipole moment": [[33, "approximate-relaxed-mp2-dipole-moment"]], "Numerical HF and MP2 dipole moment": [[33, "numerical-hf-and-mp2-dipole-moment"]], "Ozone": [[33, "ozone"]], "Chromium dimer": [[33, "chromium-dimer"]], "CHELPG charges": [[34, "chelpg-charges"]], "Embedding potentials": [[35, "embedding-potentials"]], "ESP charges": [[36, "esp-charges"]], "Localized properties": [[37, "localized-properties"]], "LoProp charges and polarisabilities": [[38, "loprop-charges-and-polarisabilities"]], "Reference LoProp calculations": [[38, "reference-loprop-calculations"]], "LoProp transformation": [[38, "loprop-transformation"]], "T0: Atomic orbital rearrangement": [[38, "t0-atomic-orbital-rearrangement"]], "T1: Gram\u2013Schmidt orthogonalization of atomic blocks": [[38, "t1-gramschmidt-orthogonalization-of-atomic-blocks"]], "T2: L\u00f6dwin orthonormalization of occupied and virtual blocks": [[38, "t2-lodwin-orthonormalization-of-occupied-and-virtual-blocks"]], "T3: Occupied\u2013virtual projection": [[38, "t3-occupiedvirtual-projection"]], "T4: L\u00f6dwin orthogonalizatio of virtual blocks": [[38, "t4-lodwin-orthogonalizatio-of-virtual-blocks"]], "Localization of first-order properties": [[38, "localization-of-first-order-properties"]], "Localized charges": [[38, "localized-charges"]], "Localized dipole moments": [[38, "localized-dipole-moments"]], "Localization of second-order properties": [[38, "localization-of-second-order-properties"]], "Polarizabilities from response functions": [[38, "polarizabilities-from-response-functions"]], "Polarizabilities from perturbed density matrices": [[38, "polarizabilities-from-perturbed-density-matrices"]], "Localized polarizabilities": [[38, "localized-polarizabilities"]], "Non-polarizable embedding": [[39, "non-polarizable-embedding"]], "Gas phase water": [[39, "gas-phase-water"]], "SCF calculation": [[39, "scf-calculation"]], "Liquid water": [[39, "liquid-water"]], "Embedding operator": [[39, "embedding-operator"]], "Solvation energies": [[39, "solvation-energies"]], "Dipole moments": [[39, "dipole-moments"]], "Polarizable embedding": [[40, "polarizable-embedding"]], "RESP charges": [[41, "resp-charges"]], "Installation": [[42, "installation"]], "Conda installation": [[42, "conda-installation"]], "Faster conda solver": [[42, null]], "For Windows users": [[42, "for-windows-users"]], "Environment file": [[42, "environment-file"]], "If your notebook doesn\u2019t run": [[42, "if-your-notebook-doesn-t-run"]], "Compiling a local eChem book": [[42, "compiling-a-local-echem-book"]], "Getting started": [[43, "getting-started"]], "Our vision": [[43, "our-vision"]], "Who we are": [[43, "who-we-are"]], "Our software": [[43, "our-software"]], "VeloxChem": [[43, "veloxchem"]], "Gator": [[43, "gator"]], "Multi-Psi": [[43, "multi-psi"]], "Other tools": [[43, "other-tools"]], "geomeTRIC": [[43, "geometric"]], "xTB": [[43, "xtb"]], "OpenMM": [[43, "openmm"]], "py3Dmol": [[43, "py3dmol"]], "Open Babel": [[43, "open-babel"]], "Valet": [[43, "valet"]], "Conformer search": [[44, "conformer-search"]], "Conformer optimization": [[44, "conformer-optimization"]], "Choice of coordinates": [[45, "choice-of-coordinates"]], "Cartesian coordinates": [[45, "cartesian-coordinates"]], "Internal coordinates": [[45, "internal-coordinates"]], "Transforming between coordinate systems": [[45, "transforming-between-coordinate-systems"]], "Energy gradients": [[46, "energy-gradients"]], "Numerical Gradients": [[46, "numerical-gradients"]], "Analytical Gradients": [[46, "analytical-gradients"]], "HF": [[46, "hf"], [49, "hf"]], "Excited states": [[46, "excited-states"], [107, "excited-states"], [153, "excited-states"]], "CIS": [[46, "cis"]], "TDHF": [[46, "tdhf"]], "TDDFT": [[46, "tddft"], [124, "tddft"]], "Force fields": [[47, "force-fields"]], "Bonded terms": [[47, "bonded-terms"]], "Bond stretching": [[47, "bond-stretching"]], "Harmonic fit": [[47, "harmonic-fit"], [47, "id1"]], "Anharmonic fit": [[47, "anharmonic-fit"]], "Angle bending": [[47, "angle-bending"]], "Torsion": [[47, "torsion"]], "Non-bonded terms": [[47, "non-bonded-terms"]], "van der Waals interactions": [[47, "van-der-waals-interactions"]], "Electrostatic interaction": [[47, "electrostatic-interaction"]], "van der Waals interaction": [[47, "van-der-waals-interaction"]], "Additional terms": [[47, "additional-terms"]], "Gradients": [[48, "gradients"]], "Molecular Hessians": [[49, "molecular-hessians"]], "Numerical Hessians": [[49, "numerical-hessians"]], "Analytical Hessians": [[49, "analytical-hessians"]], "CPHF equations": [[49, "cphf-equations"]], "Perturbed density": [[49, "perturbed-density"]], "Second-order properties": [[49, "second-order-properties"]], "Hessians and vibrations": [[50, "hessians-and-vibrations"]], "PES interpolation techniques": [[51, "pes-interpolation-techniques"]], "Constructing the PES by interpolation": [[52, "constructing-the-pes-by-interpolation"]], "The ground state potential energy surface of water": [[52, "the-ground-state-potential-energy-surface-of-water"]], "Transforming from Cartesian to internal coordinates": [[52, "transforming-from-cartesian-to-internal-coordinates"]], "Ground-state PES by interpolation": [[52, "ground-state-pes-by-interpolation"]], "Molecular dynamics": [[53, "molecular-dynamics"]], "Running a simulation": [[54, "running-a-simulation"]], "Ensembles and time integration": [[55, "ensembles-and-time-integration"]], "Choice of ensemble": [[55, "choice-of-ensemble"]], "Microcanonical ensemble (NVE)": [[55, "microcanonical-ensemble-nve"]], "Canonical ensemble (NVT)": [[55, "canonical-ensemble-nvt"]], "Thermostat": [[55, "thermostat"]], "Isothermal-isobaric ensemble (NPT)": [[55, "isothermal-isobaric-ensemble-npt"]], "Barostat": [[55, "barostat"]], "Time integration": [[55, "time-integration"]], "Euler integration": [[55, "euler-integration"]], "Verlet integration": [[55, "verlet-integration"]], "Velocity Verlet": [[55, "velocity-verlet"]], "Structure optimization": [[57, "structure-optimization"]], "Constrained coordinates": [[58, "constrained-coordinates"]], "Set and freeze internal coordinates": [[58, "set-and-freeze-internal-coordinates"]], "Scan internal coordinates": [[58, "scan-internal-coordinates"]], "Larger molecules": [[59, "larger-molecules"]], "Optimization methods": [[60, "optimization-methods"]], "Gradient descent": [[60, "gradient-descent"]], "Conjugate gradient": [[60, "conjugate-gradient"]], "Newton\u2013Raphson": [[60, "newton-raphson"]], "Quasi-Newton": [[60, "quasi-newton"]], "Note": [[60, null]], "Property gradients": [[61, "property-gradients"]], "IR intensities": [[61, "ir-intensities"]], "Raman intensities": [[61, "raman-intensities"]], "Reparameterize force fields": [[62, "reparameterize-force-fields"]], "Dihedral angles": [[62, "dihedral-angles"]], "GAFF force field": [[62, "gaff-force-field"]], "Fitting to QM potential": [[62, "fitting-to-qm-potential"]], "Weighted fitting": [[62, "weighted-fitting"]], "Excluding tricky angles": [[62, "excluding-tricky-angles"]], "Molecular symmetry": [[63, "molecular-symmetry"]], "Transition-state theory": [[64, "transition-state-theory"]], "Transition state": [[65, "transition-state"]], "IRC method": [[65, "irc-method"]], "Importing modules": [[65, "importing-modules"]], "Visualization of the molecule": [[65, "visualization-of-the-molecule"]], "Finding the Transition State": [[65, "finding-the-transition-state"]], "Setting up the SCF driver": [[65, "setting-up-the-scf-driver"]], "Setting up the gradient driver": [[65, "setting-up-the-gradient-driver"]], "Setting up the optimization driver": [[65, "setting-up-the-optimization-driver"]], "Visualization of the TS frequencies": [[65, "visualization-of-the-ts-frequencies"]], "Calculation of the activation free energy": [[65, "calculation-of-the-activation-free-energy"]], "Comparing reactant and transition state": [[65, "comparing-reactant-and-transition-state"]], "Finding the product": [[65, "finding-the-product"]], "Minimizing the structure to product: going forward the IRC path": [[65, "minimizing-the-structure-to-product-going-forward-the-irc-path"]], "Vibrational analysis": [[66, "vibrational-analysis"], [131, "vibrational-analysis"]], "Cartesian and mass-weighted Hessian": [[66, "cartesian-and-mass-weighted-hessian"]], "Translating and rotating frame": [[66, "translating-and-rotating-frame"]], "Hessian in internal coordinates and harmonic frequencies": [[66, "hessian-in-internal-coordinates-and-harmonic-frequencies"]], "Cartesian displacements, reduced masses, and force constants": [[66, "cartesian-displacements-reduced-masses-and-force-constants"]], "References": [[67, "references"]], "Algebraic-diagrammatic construction": [[68, "algebraic-diagrammatic-construction"]], "Core-valence separation": [[69, "core-valence-separation"], [106, "core-valence-separation"]], "ADC summary": [[70, "adc-summary"]], "ISR for ADC(0) and ADC(1)": [[70, "isr-for-adc-0-and-adc-1"]], "Step 1. Calculate the reference state": [[70, "step-1-calculate-the-reference-state"]], "Step 2. Construct the ADC(0) and ADC(1) matrices": [[70, "step-2-construct-the-adc-0-and-adc-1-matrices"]], "Step 3. Diagonalize the ADC matrix": [[70, "step-3-diagonalize-the-adc-matrix"]], "The absorption spectrum": [[70, "the-absorption-spectrum"]], "Excited state analysis": [[70, "excited-state-analysis"]], "Attachment and detachment densities": [[70, "attachment-and-detachment-densities"], [153, "attachment-and-detachment-densities"]], "Promotion numbers": [[70, "promotion-numbers"]], "HPC-QC implementation": [[71, "hpc-qc-implementation"]], "Intermediate state representation": [[72, "intermediate-state-representation"]], "Derivation via intermediate states": [[72, "derivation-via-intermediate-states"]], "Structure of the ADC matrix": [[72, "structure-of-the-adc-matrix"]], "Explicit expressions for ADC(2)": [[72, "explicit-expressions-for-adc-2"]], "Comparison to related methods": [[72, "comparison-to-related-methods"]], "Excited-state properties": [[72, "excited-state-properties"]], "Calculate HF reference states": [[72, "calculate-hf-reference-states"]], "Excitation energies of individual systems": [[72, "excitation-energies-of-individual-systems"]], "Composite system": [[72, "composite-system"]], "Polarization propagator": [[73, "polarization-propagator"]], "Birefringences and dichroisms": [[74, "birefringences-and-dichroisms"]], "Linear birefringence": [[74, "linear-birefringence"]], "Circular birefringence": [[74, "circular-birefringence"]], "Axial birefringence": [[74, "axial-birefringence"]], "Full-CI response": [[75, "full-ci-response"]], "Cubic response": [[76, "cubic-response"]], "Second-order electric-dipole hyperpolarizability": [[76, "second-order-electric-dipole-hyperpolarizability"]], "Pertinent optical processes": [[76, "pertinent-optical-processes"], [98, "pertinent-optical-processes"]], "Isotropic quantities": [[76, "isotropic-quantities"]], "Dispersion": [[76, "dispersion"], [98, "dispersion"], [99, "dispersion"]], "In VeloxChem": [[76, "in-veloxchem"], [89, "in-veloxchem"], [98, "in-veloxchem"]], "Dichroism": [[77, "dichroism"]], "Dipole equivalence relations": [[78, "dipole-equivalence-relations"]], "Electronic and nuclear contributions": [[79, "electronic-and-nuclear-contributions"]], "Exciton coupling model": [[80, "exciton-coupling-model"]], "Subsystems and states": [[80, "subsystems-and-states"]], "Energies and couplings": [[80, "energies-and-couplings"]], "Example": [[81, "example"]], "Import modules": [[81, "import-modules"]], "Set up molecule and basis set": [[81, "set-up-molecule-and-basis-set"]], "Set up the exciton model driver": [[81, "set-up-the-exciton-model-driver"]], "Initializes exciton model Hamiltonian and transition dipoles": [[81, "initializes-exciton-model-hamiltonian-and-transition-dipoles"]], "Run monomer calculations": [[81, "run-monomer-calculations"]], "Run dimer calculations": [[81, "run-dimer-calculations"]], "Print the exciton model Hamiltonian": [[81, "print-the-exciton-model-hamiltonian"]], "Get excitation energies and transition dipoles": [[81, "get-excitation-energies-and-transition-dipoles"]], 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132, 133, 136, 137, 139, 142, 143, 144, 151, 153, 154, 156, 157, 159], "fail": [0, 3, 4, 6, 7, 11, 13, 14, 18, 21, 22, 24, 25, 26, 34, 36, 39, 41, 42, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 142, 143, 144, 151, 153, 154, 156, 157, 159], "reason": [0, 3, 4, 6, 7, 8, 11, 13, 14, 18, 20, 21, 22, 24, 25, 26, 27, 33, 34, 36, 39, 41, 44, 46, 47, 52, 55, 58, 59, 60, 62, 64, 65, 70, 72, 75, 81, 88, 90, 92, 94, 98, 101, 102, 105, 108, 113, 115, 120, 122, 124, 126, 128, 130, 131, 132, 133, 136, 137, 139, 142, 143, 144, 146, 148, 149, 151, 153, 154, 156, 157, 159], "3dmol": [0, 3, 4, 6, 7, 11, 13, 14, 18, 22, 24, 25, 26, 34, 36, 39, 41, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 142, 143, 144, 151, 153, 154, 156, 157, 159], "labextens": [0, 3, 4, 6, 7, 11, 13, 14, 18, 22, 24, 25, 26, 34, 36, 39, 41, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 142, 143, 144, 151, 153, 154, 156, 157, 159], "jupyterlab_3dmol": [0, 3, 4, 6, 7, 11, 13, 14, 18, 22, 24, 25, 26, 34, 36, 39, 41, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 142, 143, 144, 151, 153, 154, 156, 157, 159], "specifi": [0, 3, 4, 43, 46, 47, 91, 133, 144], "molecularbasi": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 24, 25, 26, 28, 33, 34, 36, 38, 39, 41, 47, 52, 65, 70, 72, 75, 76, 78, 81, 83, 86, 88, 89, 90, 92, 94, 96, 98, 100, 101, 102, 105, 106, 113, 115, 120, 122, 124, 130, 131, 132, 136, 137, 142, 143, 144, 145, 148, 151, 153, 157], "read": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 33, 34, 36, 38, 39, 41, 47, 52, 62, 65, 70, 72, 75, 76, 78, 81, 83, 86, 88, 89, 90, 92, 94, 96, 98, 100, 101, 102, 105, 106, 113, 115, 120, 122, 124, 125, 130, 131, 132, 133, 136, 137, 142, 143, 144, 145, 148, 151, 153, 154, 156, 157], "6": [0, 2, 3, 4, 6, 7, 8, 14, 17, 18, 20, 21, 22, 24, 26, 27, 31, 33, 34, 36, 38, 39, 41, 44, 45, 47, 52, 55, 58, 59, 60, 62, 65, 66, 70, 72, 75, 76, 81, 82, 83, 86, 88, 89, 90, 91, 92, 94, 96, 97, 98, 99, 100, 101, 102, 105, 106, 113, 115, 120, 122, 124, 125, 130, 131, 132, 136, 137, 139, 142, 143, 144, 145, 146, 148, 149, 150, 151, 153, 156, 157], "31g": [0, 3, 21, 22, 26, 34, 36, 38, 41, 47, 72, 75, 86, 90, 94, 101, 102, 105, 106, 113, 115, 124, 125, 131, 132, 142, 143, 144, 145, 146, 148, 149, 151, 153, 157], "ostream": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 24, 25, 26, 28, 33, 34, 36, 41, 44, 52, 58, 59, 72, 76, 78, 83, 86, 88, 89, 94, 96, 98, 102, 105, 115, 130, 131, 132, 136, 139, 144, 145, 153, 157], "none": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 24, 25, 26, 28, 33, 34, 36, 41, 52, 60, 76, 78, 83, 86, 88, 89, 94, 96, 98, 102, 105, 115, 124, 125, 130, 131, 132, 136, 143, 145, 153, 157], "about": [0, 11, 14, 31, 43, 47, 60, 63, 74, 92, 96, 100, 131, 142, 144, 146, 148], "adopt": [0, 6, 8, 10, 11, 14, 15, 19, 23, 32, 39, 55, 78, 82, 86, 88, 100, 105, 111, 113, 148, 150], "obtain": [0, 3, 4, 6, 7, 10, 13, 16, 18, 20, 21, 22, 24, 25, 27, 29, 33, 34, 36, 38, 39, 41, 43, 45, 46, 49, 50, 51, 52, 55, 60, 65, 66, 69, 70, 72, 73, 74, 75, 76, 78, 80, 82, 83, 86, 88, 89, 91, 93, 94, 99, 100, 101, 104, 106, 111, 113, 115, 117, 118, 122, 123, 124, 125, 130, 133, 136, 139, 142, 143, 144, 145, 146, 148, 149, 150, 157], "get_str": [0, 26], "contract": [0, 10, 13, 14, 17, 20, 21, 26, 28, 33, 46, 47, 49, 52, 61, 70, 72, 75, 82, 100, 120, 125, 143, 148], "gto": [0, 20, 21, 26, 100, 120, 125, 143, 144, 145, 148], "primit": [0, 20, 21, 26, 84, 100, 120, 125, 143, 148], "2p": [0, 21, 24, 26, 52, 90, 101, 120, 122, 124, 125, 141, 143, 144, 148, 157], "10": [0, 1, 2, 3, 4, 6, 7, 8, 12, 13, 14, 18, 20, 21, 24, 27, 31, 33, 38, 39, 44, 47, 60, 62, 65, 67, 70, 72, 75, 76, 81, 82, 83, 84, 86, 89, 90, 91, 94, 96, 98, 99, 100, 101, 105, 106, 111, 113, 120, 122, 123, 124, 125, 130, 131, 132, 142, 143, 144, 148, 150, 153, 156, 157], "4p": [0, 21, 26, 100, 120, 125, 148], "13": [0, 14, 20, 21, 24, 34, 36, 39, 41, 62, 67, 70, 72, 75, 76, 90, 98, 100, 101, 113, 120, 122, 124, 125, 143, 148, 156], "30": [0, 8, 14, 20, 21, 22, 38, 47, 62, 70, 82, 83, 84, 89, 90, 91, 101, 120, 124, 125, 131, 143, 148, 150, 156], "up": [0, 3, 21, 22, 27, 33, 35, 38, 42, 43, 45, 46, 47, 52, 55, 67, 72, 73, 74, 75, 83, 91, 96, 98, 106, 113, 117, 131, 136, 137, 139, 144, 148], "restrict": [0, 7, 9, 11, 14, 15, 20, 21, 28, 29, 33, 49, 68, 70, 82, 90, 91, 92, 100, 101, 105, 106, 120, 121, 124, 125, 126, 142, 143, 144, 145], "driver": [0, 3, 4, 7, 13, 14, 20, 21, 33, 34, 36, 41, 44, 52, 58, 70, 71, 72, 75, 76, 83, 90, 98, 100, 101, 120, 124, 125, 131, 132, 136, 137, 139, 143, 144, 148], "scf_drv": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 25, 26, 28, 33, 34, 36, 38, 39, 41, 44, 47, 52, 58, 59, 65, 70, 75, 76, 78, 83, 86, 88, 89, 90, 92, 94, 96, 98, 101, 102, 105, 106, 113, 115, 120, 124, 130, 142, 144, 148, 151, 153, 157], "scfrestricteddriv": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 25, 26, 28, 33, 34, 36, 38, 39, 41, 47, 52, 65, 75, 76, 78, 83, 86, 88, 89, 90, 92, 94, 96, 98, 101, 102, 105, 106, 113, 115, 120, 122, 124, 130, 131, 132, 136, 137, 142, 143, 144, 145, 148, 151, 153, 157], "mute": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 24, 25, 26, 28, 33, 34, 36, 41, 44, 52, 58, 59, 76, 78, 83, 86, 88, 89, 94, 96, 98, 102, 105, 115, 130, 131, 132, 136, 139, 153, 157], "scf_result": [0, 2, 3, 4, 6, 7, 8, 10, 13, 14, 17, 18, 20, 21, 22, 25, 26, 28, 33, 34, 36, 38, 39, 41, 47, 52, 65, 70, 75, 76, 78, 83, 86, 88, 89, 90, 92, 94, 96, 98, 101, 102, 105, 106, 113, 115, 120, 124, 130, 136, 142, 144, 145, 148, 151, 153, 157], "want": [0, 3, 21, 33, 42, 43, 46, 47, 92, 100, 101, 120, 133, 144], "full": [0, 2, 3, 4, 20, 21, 32, 35, 42, 47, 62, 66, 69, 90, 93, 101, 108, 113, 118, 123, 124, 133, 139, 140, 142, 143, 144, 146, 150], "output": [0, 43, 47, 65, 90, 92, 113, 124, 125], "your": [0, 1, 33, 43, 52, 126], "remov": [0, 10, 12, 15, 20, 66, 89, 90, 144], "statement": 0, "itself": [0, 3, 4, 5, 18, 31, 49, 50, 61, 74, 76, 96, 98], "long": [0, 3, 5, 19, 20, 21, 25, 33, 38, 43, 53, 67, 88, 92, 120, 128, 139], "collaps": [0, 72, 90, 144, 148], "blue": [0, 70, 105, 157], "bar": [0, 11, 15, 26, 29, 61, 66, 70, 72, 75, 80, 88, 90, 94, 97, 100, 106, 111, 124, 144, 150], "left": [0, 7, 8, 11, 16, 19, 20, 22, 25, 26, 27, 28, 29, 31, 38, 45, 46, 47, 49, 52, 55, 60, 65, 70, 71, 72, 73, 75, 76, 78, 80, 82, 83, 84, 86, 88, 89, 90, 94, 97, 99, 100, 102, 106, 108, 111, 113, 117, 124, 130, 133, 141, 142, 143, 144, 148, 150, 151], "activ": [0, 3, 19, 20, 21, 24, 33, 42, 43, 61, 67, 74, 75, 82, 90, 92, 101, 105, 120, 122, 124, 132, 150, 152, 157], "enabl": [0, 19, 31, 42, 43, 69, 71, 89, 141], "store": [0, 3, 17, 21, 33, 71, 94, 100, 113, 132, 156], "analysi": [0, 43, 50, 54, 65, 67, 69, 78, 82, 90, 96, 99, 102, 105, 123, 124, 129, 141, 144, 145, 155, 156], "further": [0, 3, 18, 45, 47, 61, 63, 65, 70, 72, 73, 80, 82, 90, 91, 96, 99, 142, 143, 148, 153], "In": [0, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 50, 51, 52, 53, 55, 57, 60, 61, 66, 67, 69, 70, 71, 72, 74, 75, 78, 80, 82, 83, 84, 86, 88, 90, 91, 93, 94, 96, 97, 99, 100, 101, 102, 106, 108, 113, 117, 120, 121, 122, 123, 124, 129, 131, 132, 133, 136, 141, 143, 144, 147, 148, 151, 154, 156, 157], "better": [0, 20, 21, 22, 39, 47, 55, 62, 89, 90, 91, 92, 101, 113, 122, 139, 143, 144, 149, 159], "what": [0, 3, 20, 21, 43, 47, 52, 60, 61, 82, 90, 92, 96, 122, 126, 128, 131, 133, 143, 144, 146, 147, 149, 153], "docstr": 0, "inform": [0, 11, 14, 20, 25, 47, 60, 65, 70, 74, 82, 91, 100, 120, 123, 124, 125, 141, 142, 143, 144, 145, 148], "get": [0, 3, 4, 6, 7, 10, 11, 15, 17, 18, 20, 21, 22, 24, 27, 28, 29, 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128, 136, 137, 142, 143, 144, 146, 148, 149, 151, 153], "91450655": 2, "bhandh": 2, "83473781": 2, "bhandhlyp": [2, 94, 102, 105, 126], "90514866": 2, "pbe": [2, 19, 143], "89213590": 2, "pbe0": 2, "89451563": 2, "revpb": 2, "90710482": 2, "bp86": 2, "90557480": 2, "pw91": 2, "89919908": 2, "mpw1k": 2, "90521521": 2, "olyp": 2, "90644600": 2, "o3lyp": 2, "90951647": 2, "x3lyp": 2, "90758515": 2, "b97": 2, "90931588": 2, "90639481": 2, "90940855": 2, "91133188": 2, "tpss": [2, 19], "90886838": 2, "tpssh": 2, "90836089": 2, "revtpss": 2, "91132827": 2, "pkzb": 2, "90387499": 2, "scan": [2, 20, 21, 47, 62, 64, 92, 100, 120], "90431544": 2, "rscan": 2, "r2scan": 2, "m05": 2, "90471113": 2, "2x": 2, "90804370": 2, "m06": [2, 19, 67], "90925996": 2, "90399052": 2, "90187434": 2, "91319059": 2, "m11": 2, "91833797": 2, "mpw1b95": 2, "90141905": 2, "mpwb1k": 2, "90163660": 2, "pw6b95": 2, "91673962": 2, "pwb6k": 2, "90888490": 2, "fig": [2, 7, 18, 20, 28, 58, 59, 60, 65, 69, 96, 99, 100, 113, 123, 124, 129, 157], "ax": [2, 7, 11, 18, 20, 31, 46, 58, 59, 60, 66, 67, 74, 76, 82, 88, 96, 98, 99, 100, 150], "subplot": [2, 3, 20, 28, 58, 59, 62, 99, 100, 113, 124, 142, 143, 144, 151], "enumer": [2, 3, 24, 33, 38, 39, 44, 81, 83, 105, 122], "set_xtick": [2, 18], "rang": [2, 3, 4, 7, 12, 14, 18, 20, 21, 22, 24, 27, 28, 29, 31, 33, 35, 38, 39, 43, 52, 62, 67, 70, 75, 76, 81, 86, 88, 92, 97, 99, 100, 101, 106, 113, 120, 124, 125, 128, 130, 131, 132, 136, 143, 144, 148, 149, 151, 156], "xtick": [2, 3, 4, 7, 27, 31, 75, 96, 101, 113, 143], "90": [2, 20, 47, 62, 70, 90, 92, 120, 130, 132, 143, 150, 156, 159], "set_ylim": [2, 20, 100], "93": [2, 20, 67, 100, 101, 120, 143, 144, 156], "82": [2, 3, 20, 67, 101, 122, 143, 156], "conceptu": 3, "computation": [3, 5, 38, 47, 72, 144, 149], "simplest": [3, 21, 46, 55, 60, 89, 129], "solv": [3, 14, 15, 16, 25, 33, 38, 41, 43, 45, 46, 47, 49, 71, 75, 100, 106, 108, 111, 113, 120, 148, 150], "schr\u00f6dinger": [3, 9, 16, 22, 25, 47, 108, 150], "simpli": [3, 20, 43, 47, 49, 61, 66, 70, 75, 91, 99, 101, 120, 124, 131, 133, 153], "expand": [3, 15, 21, 22, 24, 26, 27, 30, 46, 49, 70, 71, 72, 73, 86, 88, 89, 91, 96, 100, 108, 111, 122], "mani": [3, 6, 9, 11, 12, 15, 17, 19, 21, 27, 33, 43, 46, 47, 53, 60, 67, 70, 72, 73, 92, 98, 101, 106, 133, 142, 143, 144, 149, 153], "bodi": [3, 21, 53, 67, 72, 73, 144], "wave": [3, 4, 6, 9, 12, 13, 15, 16, 17, 20, 22, 24, 25, 27, 29, 31, 33, 39, 43, 46, 67, 70, 72, 75, 76, 80, 82, 84, 86, 88, 90, 96, 97, 99, 100, 102, 103, 111, 117, 120, 122, 125, 128, 144, 148, 149], "function": [3, 4, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 21, 22, 23, 24, 25, 27, 28, 29, 31, 33, 39, 41, 42, 43, 46, 47, 49, 54, 55, 60, 62, 65, 67, 70, 72, 73, 75, 76, 78, 80, 81, 82, 83, 84, 90, 91, 94, 96, 97, 98, 100, 102, 103, 104, 105, 108, 111, 113, 117, 120, 122, 124, 125, 128, 130, 131, 133, 137, 139, 142, 144, 145, 146, 148, 149, 152, 154, 156, 157, 159], "set": [3, 9, 11, 12, 13, 15, 16, 17, 18, 20, 21, 22, 24, 25, 27, 29, 30, 31, 33, 36, 38, 40, 42, 43, 45, 46, 47, 49, 51, 52, 55, 60, 61, 66, 67, 70, 72, 74, 75, 78, 82, 83, 90, 91, 92, 96, 98, 100, 101, 103, 106, 111, 113, 115, 117, 120, 122, 124, 125, 126, 130, 131, 132, 136, 137, 139, 141, 142, 144, 145, 148, 151, 153, 154, 157], "psi_": [3, 11, 15, 19, 20, 21, 22, 25, 26, 27, 28, 29, 30, 31, 80, 97, 100, 122], "sum_k": [3, 16, 25, 46, 82], "c_k": 3, "k": [3, 4, 7, 10, 14, 15, 16, 17, 19, 20, 22, 25, 27, 29, 31, 33, 39, 44, 46, 47, 60, 61, 65, 66, 67, 69, 70, 71, 72, 81, 82, 84, 89, 99, 100, 106, 120, 124, 125, 130, 132, 141, 142, 143, 144, 148, 149, 150, 151, 153], "energi": [3, 7, 9, 10, 12, 13, 16, 19, 20, 21, 24, 25, 31, 35, 43, 44, 45, 47, 48, 49, 50, 51, 55, 56, 57, 58, 59, 60, 61, 62, 64, 66, 67, 69, 70, 71, 73, 75, 76, 78, 84, 88, 89, 90, 91, 92, 96, 98, 99, 100, 101, 102, 104, 105, 106, 108, 111, 115, 117, 120, 122, 123, 124, 125, 126, 129, 130, 134, 137, 141, 142, 143, 144, 145, 146, 149, 150, 151, 153, 156], "e_": [3, 4, 7, 8, 15, 18, 19, 22, 27, 35, 39, 40, 46, 47, 49, 82, 91, 100, 143, 150], "There": [3, 5, 11, 20, 29, 36, 46, 60, 75, 88, 92, 94, 122, 124, 144], "redund": [3, 45, 60, 67, 90], "constant": [3, 16, 38, 47, 50, 55, 60, 73, 76, 89, 91, 99, 100, 143, 144, 150, 156], "doe": [3, 4, 11, 14, 16, 21, 30, 42, 47, 55, 65, 72, 74, 75, 84, 89, 92, 97, 98, 99, 121, 122, 126, 128, 131, 142, 143, 144, 146, 148, 149, 153], "thu": [3, 15, 20, 21, 22, 28, 29, 33, 39, 40, 42, 46, 47, 53, 61, 66, 69, 72, 73, 75, 76, 82, 83, 89, 90, 91, 92, 98, 101, 102, 113, 120, 122, 123, 124, 128, 130, 133, 139, 141, 142, 143, 144, 147, 148, 149, 153, 157], "normal": [3, 22, 26, 27, 31, 33, 38, 43, 46, 47, 50, 52, 61, 66, 86, 88, 89, 111, 113, 130, 131, 132, 144, 151], "lagrangian": [3, 14, 16, 34, 36, 38, 46, 61, 67], "epsilon": [3, 7, 10, 14, 33, 39, 47, 86, 89, 99, 100], "gradient": [3, 20, 21, 33, 38, 43, 45, 47, 49, 50, 52, 57, 64, 66, 67, 70, 82, 90, 101, 106, 111, 120, 124, 125, 129, 130, 131, 132, 143, 148, 150], "sum_i": [3, 16, 19, 21, 28, 29, 30, 40, 46, 52, 70, 80, 84, 90, 91, 111, 144], "denot": [3, 11, 25, 26, 29, 33, 45, 46, 60, 66, 72, 80, 82, 83, 102, 113, 150], "express": [3, 6, 8, 10, 15, 19, 20, 21, 24, 25, 26, 28, 30, 31, 33, 38, 43, 45, 46, 47, 55, 61, 70, 71, 73, 76, 80, 82, 84, 88, 89, 91, 99, 100, 108, 109, 111, 117, 124, 139, 150], "recast": 3, "equival": [3, 8, 11, 17, 20, 21, 28, 33, 36, 38, 41, 46, 49, 72, 91, 100, 120, 122, 141, 143, 150], "eigenvalu": [3, 15, 45, 46, 52, 60, 64, 65, 66, 70, 72, 90, 99, 102, 105, 106, 113, 115, 122, 124, 130, 132, 144, 148, 151, 153], "possibl": [3, 4, 5, 8, 11, 16, 29, 33, 38, 43, 47, 50, 53, 55, 70, 72, 73, 83, 91, 99, 109, 111, 123, 124, 128, 133, 144, 148, 150, 157], "state": [3, 5, 6, 7, 10, 12, 13, 15, 16, 18, 19, 20, 21, 24, 25, 26, 27, 28, 31, 34, 36, 41, 43, 45, 48, 49, 51, 55, 56, 60, 67, 68, 69, 73, 74, 75, 76, 78, 81, 82, 86, 88, 89, 90, 91, 92, 93, 94, 96, 98, 99, 102, 103, 104, 105, 106, 108, 111, 113, 115, 117, 118, 120, 121, 123, 124, 125, 128, 129, 130, 131, 132, 136, 141, 142, 143, 147, 149, 150, 151, 158], "ground": [3, 10, 13, 15, 16, 18, 19, 20, 21, 22, 27, 33, 43, 49, 51, 65, 67, 70, 72, 73, 75, 78, 80, 89, 90, 92, 99, 100, 101, 102, 108, 120, 122, 123, 124, 125, 129, 130, 131, 136, 143, 147, 148, 150], "correspond": [3, 7, 14, 17, 20, 21, 22, 27, 29, 33, 38, 39, 45, 46, 47, 49, 52, 55, 60, 61, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 82, 84, 89, 90, 91, 92, 98, 100, 101, 108, 111, 113, 115, 120, 122, 124, 130, 133, 136, 139, 142, 149, 153, 156], "lowest": [3, 15, 18, 21, 31, 33, 44, 72, 75, 90, 91, 92, 97, 100, 102, 113, 115, 122, 124, 125, 142, 144, 145, 153], "principl": [3, 5, 14, 16, 67, 72, 82, 99, 101, 111, 113, 122, 124, 133, 147], "infinit": [3, 15, 16, 20, 46], "choos": [3, 13, 20, 27, 43, 46, 80, 82, 144, 145, 150], "ideal": [3, 20, 101, 150], "expans": [3, 20, 21, 26, 33, 38, 47, 49, 52, 55, 70, 72, 73, 75, 76, 82, 84, 90, 91, 96, 98, 99, 100, 101, 111, 120, 124], "quickli": [3, 47], "compact": [3, 15, 72, 82, 86, 94, 125, 141, 143, 153], "easili": [3, 20, 27, 46, 47, 52, 55, 60, 72, 82, 106, 120, 142, 144], "manipul": [3, 21, 29, 62, 157], "effici": [3, 33, 43, 46, 47, 49, 67, 89, 91, 103], "unfortun": [3, 71], "criteria": [3, 19, 55], "oppos": [3, 47], "explicitli": [3, 17, 19, 22, 40, 46, 76, 91, 96, 98, 113, 143, 144], "gaussian": [3, 46, 70, 130, 131, 132, 156], "nuclei": [3, 4, 25, 31, 36, 39, 40, 47, 55, 144, 150], "interelectron": 3, "veri": [3, 4, 6, 8, 18, 20, 21, 33, 43, 45, 46, 47, 52, 53, 59, 60, 62, 69, 70, 72, 82, 89, 99, 101, 111, 113, 120, 122, 123, 128, 139, 141, 142, 143, 144, 149], "difficult": [3, 16, 46, 47, 55, 143], "coupl": [3, 15, 21, 27, 45, 46, 47, 49, 50, 55, 61, 67, 72, 78, 81, 88, 99, 102, 103, 106, 111, 117, 128, 141, 144, 149, 150], "explicit": [3, 4, 5, 10, 14, 20, 21, 29, 46, 49, 68, 70, 71, 73, 75, 83, 91, 103, 113, 120, 142, 143, 144, 148], "product": [3, 4, 11, 20, 25, 26, 28, 33, 61, 80, 82, 91, 92, 99, 100, 102, 136, 145], "sinc": [3, 5, 6, 11, 15, 17, 19, 20, 21, 25, 27, 34, 46, 49, 55, 61, 65, 66, 71, 72, 74, 76, 82, 83, 84, 90, 92, 97, 98, 101, 120, 122, 124, 133, 144, 153], "antisymmetr": [3, 80], "antisymmetris": 3, "version": [3, 14, 18, 42, 46, 55, 76, 89, 98, 142, 145, 148], "determin": [3, 4, 6, 7, 8, 10, 11, 12, 14, 15, 16, 18, 19, 20, 21, 22, 24, 27, 28, 33, 34, 35, 36, 38, 39, 40, 41, 43, 45, 46, 47, 49, 52, 55, 57, 60, 61, 65, 66, 67, 70, 72, 73, 75, 76, 80, 82, 83, 88, 89, 90, 91, 96, 98, 100, 101, 102, 105, 108, 111, 113, 120, 121, 122, 124, 128, 130, 132, 144, 149, 150, 153, 156], "sd": [3, 33, 71, 72], "result": [3, 4, 6, 7, 11, 12, 13, 15, 17, 18, 19, 20, 21, 22, 25, 26, 27, 28, 29, 31, 33, 34, 35, 36, 39, 41, 42, 43, 45, 46, 47, 52, 55, 59, 60, 62, 69, 71, 72, 74, 75, 76, 78, 82, 84, 86, 88, 90, 91, 92, 97, 98, 99, 100, 101, 102, 113, 115, 120, 122, 123, 124, 125, 126, 128, 133, 136, 137, 139, 142, 143, 144, 146, 147, 149, 153, 156, 157], "constitut": [3, 89, 130], "code": [3, 21, 33, 43, 46, 52, 59, 90, 91, 101, 105, 122, 147], "csf": 3, "fix": [3, 4, 20, 21, 25, 46, 47, 55, 62, 74, 82, 90, 92, 100, 108, 124], "linear": [3, 12, 14, 15, 20, 21, 28, 29, 31, 38, 43, 45, 46, 49, 61, 66, 67, 70, 72, 76, 78, 83, 84, 88, 91, 93, 96, 97, 98, 99, 102, 104, 111, 113, 117, 120, 124, 125, 129, 130, 131, 141, 143, 144, 148], "combin": [3, 6, 11, 15, 19, 21, 28, 31, 46, 47, 60, 61, 64, 66, 72, 78, 82, 88, 90, 91, 102, 140, 144, 149, 153], "attract": [3, 5, 8, 16, 21, 25, 39, 47, 69, 143, 144], "eigenfunct": [3, 15, 26, 31, 100, 122], "adapt": [3, 31, 38, 60, 69, 73, 97, 146], "less": [3, 7, 14, 18, 21, 66, 76, 83, 105, 108, 128, 149], "numer": [3, 5, 7, 14, 18, 22, 43, 48, 50, 52, 55, 61, 66, 67, 73, 82, 84, 89, 130, 132, 150], "than": [3, 4, 7, 11, 20, 21, 22, 25, 27, 30, 33, 39, 42, 43, 46, 47, 49, 52, 60, 61, 65, 72, 75, 80, 82, 84, 89, 90, 91, 96, 98, 101, 105, 108, 120, 122, 123, 124, 129, 139, 143, 144, 149, 153], "ha": [3, 5, 7, 8, 11, 13, 15, 19, 20, 21, 22, 25, 27, 29, 33, 38, 42, 43, 45, 46, 47, 50, 59, 60, 61, 64, 70, 71, 72, 74, 75, 76, 80, 82, 88, 89, 90, 92, 96, 98, 101, 102, 105, 106, 108, 111, 113, 115, 117, 120, 123, 124, 129, 136, 139, 142, 143, 144, 148, 149, 153], "standpoint": 3, "howev": [3, 6, 16, 17, 18, 20, 21, 24, 25, 33, 45, 46, 49, 55, 60, 61, 72, 75, 84, 89, 98, 99, 100, 101, 102, 103, 111, 117, 120, 122, 124, 128, 143, 144, 148, 149, 150], "allow": [3, 5, 16, 21, 22, 38, 41, 43, 45, 47, 52, 66, 68, 69, 70, 76, 82, 89, 91, 92, 99, 100, 102, 122, 141, 148, 149, 154], "outweigh": 3, "benefit": [3, 43], "slightli": [3, 21, 65, 111, 122, 149], "now": [3, 5, 10, 20, 21, 22, 25, 33, 42, 43, 45, 46, 47, 49, 52, 55, 60, 62, 65, 66, 70, 73, 75, 83, 90, 92, 100, 101, 106, 111, 113, 122, 125, 130, 131, 136, 139, 142, 144, 148, 153, 154, 156], "occup": [3, 7, 9, 20, 21, 24, 29, 33, 70, 75, 90, 101, 120, 122, 124, 125, 143, 145, 148, 150], "both": [3, 4, 8, 10, 17, 19, 20, 21, 24, 28, 29, 31, 33, 38, 43, 46, 47, 49, 55, 60, 69, 70, 72, 74, 75, 76, 78, 82, 84, 88, 90, 91, 92, 94, 111, 113, 120, 125, 130, 131, 132, 133, 136, 141, 143, 144, 148, 149, 152, 156], "match": [3, 20, 22, 33, 52, 101, 122, 129], "choic": [3, 10, 14, 18, 21, 27, 34, 38, 43, 47, 56, 58, 60, 78, 82, 84, 88, 128, 133], "lexic": 3, "revers": [3, 11, 17, 20, 21, 81, 91, 92, 94], "beyond": [3, 21, 33, 43, 53, 67, 143, 144, 149], "scope": [3, 21, 143, 149], "fortun": [3, 16, 71], "_2": [3, 4, 8, 11, 16, 20, 22, 25, 28, 30, 38, 66, 97, 120, 122, 123, 132, 136, 142, 143, 144, 146, 150, 153], "fock": [3, 4, 5, 6, 8, 13, 14, 19, 20, 21, 24, 25, 27, 28, 32, 34, 36, 38, 39, 41, 43, 46, 49, 50, 70, 71, 72, 76, 80, 88, 89, 92, 96, 97, 98, 100, 104, 105, 108, 111, 113, 120, 121, 122, 125, 136, 137, 143, 148, 150], "triplet": [3, 20, 31, 70, 122, 123, 136, 148], "unrestrict": [3, 9, 120, 121, 136, 137, 143, 144, 145, 148], "actual": [3, 20, 33, 43, 47, 49, 75, 90, 101, 122, 148], "could": [3, 20, 21, 43, 124, 143, 144, 147, 148], "singlet": [3, 20, 31, 70, 97, 122, 123, 124, 125, 142, 144, 145, 148, 153], "without": [3, 21, 27, 33, 42, 69, 73, 76, 82, 98, 101, 143, 144, 159], "np": [3, 4, 6, 7, 8, 10, 14, 17, 18, 20, 21, 22, 24, 25, 26, 27, 28, 29, 31, 33, 38, 39, 44, 47, 52, 58, 60, 62, 65, 70, 72, 75, 78, 81, 83, 86, 88, 92, 94, 96, 97, 99, 100, 101, 105, 106, 113, 115, 120, 124, 125, 130, 131, 132, 136, 139, 142, 143, 144, 145, 148, 151, 153, 156, 157], "o2_xyz": [3, 33], "600000000000": [3, 33], "000000000000": [3, 6, 7, 8, 10, 14, 17, 18, 21, 22, 33, 52, 72, 76, 83, 86, 89, 98], "set_multipl": [3, 20, 21, 24, 33, 120, 122, 136, 143, 144], "jupyt": [3, 4, 6, 7, 11, 13, 14, 18, 22, 24, 25, 26, 34, 36, 39, 41, 42, 43, 44, 47, 52, 58, 59, 62, 65, 70, 72, 75, 81, 88, 90, 92, 101, 102, 105, 113, 115, 124, 130, 131, 132, 133, 136, 137, 139, 140, 142, 143, 144, 151, 153, 154, 156, 157, 159], "scfunrestricteddriv": [3, 20, 21, 24, 33, 120, 122, 136, 143, 144], "fci": [3, 4, 8, 20, 21, 22, 33, 75, 101, 120], "Then": [3, 33, 65, 82, 124], "ciexpans": [3, 21, 33, 75], 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29, 33, 42, 43, 52, 67, 72, 75, 81, 91, 101, 122, 124, 128, 140, 143, 144, 149], "det": [3, 19, 30, 33], "determinant_list": [3, 33], "occ_alpha": [3, 33], "occ_beta": [3, 33], "222aa0": [3, 24], "22a2a0": 3, "2a22a0": 3, "a222a0": 3, "22aa20": 3, "2a2a20": 3, "a22a20": 3, "2aa220": 3, "a2a220": 3, "aa2220": [3, 24], "22aaab": 3, "2a2aab": 3, "a22aab": 3, "2aa2ab": 3, "a2a2ab": 3, "aa22ab": 3, "2aaa2b": 3, "a2aa2b": 3, "aa2a2b": 3, "aaa22b": 3, "222a0a": 3, "22a20a": 3, "2a220a": 3, "a2220a": 3, "22aaba": 3, "2a2aba": 3, "a22aba": 3, "2aa2ba": 3, "a2a2ba": 3, "aa22ba": 3, "22aa02": 3, "2a2a02": 3, "a22a02": 3, "2aa202": 3, "a2a202": 3, "aa2202": 3, "2aaab2": 3, "a2aab2": 3, "aa2ab2": 3, "aaa2b2": 3, "2220aa": 3, "22abaa": 3, "2a2baa": 3, "a22baa": 3, "22a02a": 3, "2a202a": 3, "a2202a": 3, "2aab2a": 3, "a2ab2a": 3, "aa2b2a": 3, "22a0a2": 3, "2a20a2": 3, "a220a2": 3, "2aaba2": 3, "a2aba2": 3, "aa2ba2": 3, "2aa022": 3, "a2a022": 3, "aa2022": 3, "aaab22": 3, "22baaa": 3, "2202aa": 3, 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7, 15, 19, 25, 33, 47, 49, 67, 73, 98, 143, 150], "kin": [3, 21], "mln": 3, "fin": [3, 21], "ein": [3, 21, 33], "transform": [3, 9, 10, 11, 15, 18, 21, 24, 28, 33, 43, 46, 66, 70, 71, 72, 75, 82, 84, 94, 97, 102, 130, 131, 132, 150, 153, 156], "ftu": [3, 21, 33], "qu": [3, 21, 46, 75], "pt": [3, 21, 46, 75], "tu": [3, 21, 75, 150], "pqrw": [3, 21], "pqr": [3, 17, 21, 22, 28, 29, 46, 70], "sw": [3, 21], "pqvw": [3, 21], "rv": [3, 21], "puvw": [3, 21], "tuvw": [3, 21, 33], "assert": [3, 73], "inen": [3, 33], "0e": [3, 7, 20, 65, 70, 72, 75, 76, 86, 89, 90, 98, 100, 101, 106, 120, 124, 125, 142, 143, 144, 148, 151, 153], "assert_almost_equ": [3, 33], "sc_diag": [3, 33], "occa": [3, 33, 143, 144], "occb": [3, 33, 143, 144], "inc": [3, 33], "sc_1exc": [3, 33], "ss_occ": [3, 33], "os_occ": [3, 33], "opposit": [3, 11, 20, 22, 28, 33, 47, 55, 60, 64, 96, 143], "sc_ss1exc": [3, 33], "sc_os1exc": [3, 33], "part": [3, 7, 8, 15, 19, 22, 27, 29, 33, 35, 38, 39, 43, 46, 47, 61, 70, 71, 72, 83, 90, 94, 97, 100, 101, 103, 104, 113, 124, 133, 142, 144, 149, 153, 156], "brought": [3, 55, 123], "maximum": [3, 8, 14, 20, 27, 33, 60, 65, 67, 86, 122], "concord": 3, "produc": [3, 47, 82, 92, 124], "switch": [3, 52, 74, 99, 101, 111], "until": [3, 14, 16, 19, 41, 60], "introduc": [3, 4, 9, 10, 14, 15, 16, 19, 22, 24, 25, 26, 27, 29, 36, 38, 46, 47, 53, 55, 56, 65, 69, 73, 74, 80, 82, 86, 88, 90, 91, 97, 100, 105, 122, 143, 144, 149], "phase": [3, 15, 29, 30, 33, 41, 46, 47, 67, 82, 88, 111, 113, 142, 144, 147], "conveni": [3, 4, 14, 15, 26, 29, 42, 46, 70, 88, 91, 97, 100, 124, 150], "achiev": [3, 5, 11, 14, 36, 43, 47, 60, 66, 67, 69, 101, 113, 141, 143, 144, 149, 153], "appli": [3, 11, 16, 19, 20, 21, 29, 33, 46, 47, 58, 60, 65, 66, 69, 70, 72, 74, 75, 76, 82, 83, 91, 96, 98, 99, 100, 101, 111, 117, 122, 125, 128, 144, 149], "twice": [3, 27, 31, 72], "keep": [3, 22, 69, 91, 101, 122, 136], "bring": [3, 21, 75, 101, 143, 144], "excite_alpha": [3, 33], "excite_beta": [3, 33], "associ": 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"Internal coordinates": [[45, "internal-coordinates"]], "Transforming between coordinate systems": [[45, "transforming-between-coordinate-systems"]], "Energy gradients": [[46, "energy-gradients"]], "Numerical Gradients": [[46, "numerical-gradients"]], "Analytical Gradients": [[46, "analytical-gradients"]], "HF": [[46, "hf"], [49, "hf"]], "Excited states": [[46, "excited-states"], [107, "excited-states"], [153, "excited-states"]], "CIS": [[46, "cis"]], "TDHF": [[46, "tdhf"]], "TDDFT": [[46, "tddft"], [124, "tddft"]], "Force fields": [[47, "force-fields"]], "Bonded terms": [[47, "bonded-terms"]], "Bond stretching": [[47, "bond-stretching"]], "Harmonic fit": [[47, "harmonic-fit"], [47, "id1"]], "Anharmonic fit": [[47, "anharmonic-fit"]], "Angle bending": [[47, "angle-bending"]], "Torsion": [[47, "torsion"]], "Non-bonded terms": [[47, "non-bonded-terms"]], "van der Waals interactions": [[47, "van-der-waals-interactions"]], "Electrostatic interaction": [[47, "electrostatic-interaction"]], "van der Waals interaction": [[47, "van-der-waals-interaction"]], "Additional terms": [[47, "additional-terms"]], "Gradients": [[48, "gradients"]], "Molecular Hessians": [[49, "molecular-hessians"]], "Numerical Hessians": [[49, "numerical-hessians"]], "Analytical Hessians": [[49, "analytical-hessians"]], "CPHF equations": [[49, "cphf-equations"]], "Perturbed density": [[49, "perturbed-density"]], "Second-order properties": [[49, "second-order-properties"]], "Hessians and vibrations": [[50, "hessians-and-vibrations"]], "PES interpolation techniques": [[51, "pes-interpolation-techniques"]], "Constructing the PES by interpolation": [[52, "constructing-the-pes-by-interpolation"]], "The ground state potential energy surface of water": [[52, "the-ground-state-potential-energy-surface-of-water"]], "Transforming from Cartesian to internal coordinates": [[52, "transforming-from-cartesian-to-internal-coordinates"]], "Ground-state PES by interpolation": [[52, "ground-state-pes-by-interpolation"]], "Molecular dynamics": [[53, "molecular-dynamics"]], "Running a simulation": [[54, "running-a-simulation"]], "Ensembles and time integration": [[55, "ensembles-and-time-integration"]], "Choice of ensemble": [[55, "choice-of-ensemble"]], "Microcanonical ensemble (NVE)": [[55, "microcanonical-ensemble-nve"]], "Canonical ensemble (NVT)": [[55, "canonical-ensemble-nvt"]], "Thermostat": [[55, "thermostat"]], "Isothermal-isobaric ensemble (NPT)": [[55, "isothermal-isobaric-ensemble-npt"]], "Barostat": [[55, "barostat"]], "Time integration": [[55, "time-integration"]], "Euler integration": [[55, "euler-integration"]], "Verlet integration": [[55, "verlet-integration"]], "Velocity Verlet": [[55, "velocity-verlet"]], "Structure optimization": [[57, "structure-optimization"]], "Constrained coordinates": [[58, "constrained-coordinates"]], "Set and freeze internal coordinates": [[58, "set-and-freeze-internal-coordinates"]], "Scan internal coordinates": [[58, "scan-internal-coordinates"]], "Larger molecules": [[59, "larger-molecules"]], "Optimization methods": [[60, "optimization-methods"]], "Gradient descent": [[60, "gradient-descent"]], "Conjugate gradient": [[60, "conjugate-gradient"]], "Newton\u2013Raphson": [[60, "newton-raphson"]], "Quasi-Newton": [[60, "quasi-newton"]], "Note": [[60, null]], "Property gradients": [[61, "property-gradients"]], "IR intensities": [[61, "ir-intensities"]], "Raman intensities": [[61, "raman-intensities"]], "Reparameterize force fields": [[62, "reparameterize-force-fields"]], "Dihedral angles": [[62, "dihedral-angles"]], "GAFF force field": [[62, "gaff-force-field"]], "Fitting to QM potential": [[62, "fitting-to-qm-potential"]], "Weighted fitting": [[62, "weighted-fitting"]], "Excluding tricky angles": [[62, "excluding-tricky-angles"]], "Molecular symmetry": [[63, "molecular-symmetry"]], "Transition-state theory": [[64, "transition-state-theory"]], "Transition state": [[65, "transition-state"]], "IRC method": [[65, "irc-method"]], "Importing modules": [[65, "importing-modules"]], "Visualization of the molecule": [[65, "visualization-of-the-molecule"]], "Finding the Transition State": [[65, "finding-the-transition-state"]], "Setting up the SCF driver": [[65, "setting-up-the-scf-driver"]], "Setting up the gradient driver": [[65, "setting-up-the-gradient-driver"]], "Setting up the optimization driver": [[65, "setting-up-the-optimization-driver"]], "Visualization of the TS frequencies": [[65, "visualization-of-the-ts-frequencies"]], "Calculation of the activation free energy": [[65, "calculation-of-the-activation-free-energy"]], "Comparing reactant and transition state": [[65, "comparing-reactant-and-transition-state"]], "Finding the product": [[65, "finding-the-product"]], "Minimizing the structure to product: going forward the IRC path": [[65, "minimizing-the-structure-to-product-going-forward-the-irc-path"]], "Vibrational analysis": [[66, "vibrational-analysis"], [131, "vibrational-analysis"]], "Cartesian and mass-weighted Hessian": [[66, "cartesian-and-mass-weighted-hessian"]], "Translating and rotating frame": [[66, "translating-and-rotating-frame"]], "Hessian in internal coordinates and harmonic frequencies": [[66, "hessian-in-internal-coordinates-and-harmonic-frequencies"]], "Cartesian displacements, reduced masses, and force constants": [[66, "cartesian-displacements-reduced-masses-and-force-constants"]], "References": [[67, "references"]], "Algebraic-diagrammatic construction": [[68, "algebraic-diagrammatic-construction"]], "Core-valence separation": [[69, "core-valence-separation"], [106, "core-valence-separation"]], "ADC summary": [[70, "adc-summary"]], "ISR for ADC(0) and ADC(1)": [[70, "isr-for-adc-0-and-adc-1"]], "Step 1. Calculate the reference state": [[70, "step-1-calculate-the-reference-state"]], "Step 2. Construct the ADC(0) and ADC(1) matrices": [[70, "step-2-construct-the-adc-0-and-adc-1-matrices"]], "Step 3. Diagonalize the ADC matrix": [[70, "step-3-diagonalize-the-adc-matrix"]], "The absorption spectrum": [[70, "the-absorption-spectrum"]], "Excited state analysis": [[70, "excited-state-analysis"]], "Attachment and detachment densities": [[70, "attachment-and-detachment-densities"], [153, "attachment-and-detachment-densities"]], "Promotion numbers": [[70, "promotion-numbers"]], "HPC-QC implementation": [[71, "hpc-qc-implementation"]], "Intermediate state representation": [[72, "intermediate-state-representation"]], "Derivation via intermediate states": [[72, "derivation-via-intermediate-states"]], "Structure of the ADC matrix": [[72, "structure-of-the-adc-matrix"]], "Explicit expressions for ADC(2)": [[72, "explicit-expressions-for-adc-2"]], "Comparison to related methods": [[72, "comparison-to-related-methods"]], "Excited-state properties": [[72, "excited-state-properties"]], "Calculate HF reference states": [[72, "calculate-hf-reference-states"]], "Excitation energies of individual systems": [[72, "excitation-energies-of-individual-systems"]], "Composite system": [[72, "composite-system"]], "Polarization propagator": [[73, "polarization-propagator"]], "Birefringences and dichroisms": [[74, "birefringences-and-dichroisms"]], "Linear birefringence": [[74, "linear-birefringence"]], "Circular birefringence": [[74, "circular-birefringence"]], "Axial birefringence": [[74, "axial-birefringence"]], "Full-CI response": [[75, "full-ci-response"]], "Cubic response": [[76, "cubic-response"]], "Second-order electric-dipole hyperpolarizability": [[76, "second-order-electric-dipole-hyperpolarizability"]], "Pertinent optical processes": [[76, "pertinent-optical-processes"], [98, "pertinent-optical-processes"]], "Isotropic quantities": [[76, "isotropic-quantities"]], "Dispersion": [[76, "dispersion"], [98, "dispersion"], [99, "dispersion"]], "In VeloxChem": [[76, "in-veloxchem"], [89, "in-veloxchem"], [98, "in-veloxchem"]], "Dichroism": [[77, "dichroism"]], "Dipole equivalence relations": [[78, "dipole-equivalence-relations"]], "Electronic and nuclear contributions": [[79, "electronic-and-nuclear-contributions"]], "Exciton coupling model": [[80, "exciton-coupling-model"]], "Subsystems and states": [[80, "subsystems-and-states"]], "Energies and couplings": [[80, "energies-and-couplings"]], "Example": [[81, "example"]], "Import modules": [[81, "import-modules"]], "Set up molecule and basis set": [[81, "set-up-molecule-and-basis-set"]], "Set up the exciton model driver": [[81, "set-up-the-exciton-model-driver"]], "Initializes exciton model Hamiltonian and transition dipoles": [[81, "initializes-exciton-model-hamiltonian-and-transition-dipoles"]], "Run monomer calculations": [[81, "run-monomer-calculations"]], "Run dimer calculations": [[81, "run-dimer-calculations"]], "Print the exciton model Hamiltonian": [[81, "print-the-exciton-model-hamiltonian"]], "Get excitation energies and transition dipoles": [[81, "get-excitation-energies-and-transition-dipoles"]], "Plot absorption and ECD spectra": [[81, "plot-absorption-and-ecd-spectra"]], "Experiment to theory": [[82, "experiment-to-theory"]], "Isotropic molecular orientation": [[82, "isotropic-molecular-orientation"]], "Laboratory and molecular frames": [[82, "laboratory-and-molecular-frames"]], "Rotational averages": [[82, "rotational-averages"]], "Fields and polarization": [[82, "fields-and-polarization"]], "Linear polarization": [[82, "linear-polarization"]], "Circular polarization": [[82, "circular-polarization"]], "Field strengths and intensities": [[82, "field-strengths-and-intensities"]], "Spatial averaging of high order properties": [[82, "spatial-averaging-of-high-order-properties"]], "Formulae for rank two to rank five tensor properties": [[82, "formulae-for-rank-two-to-rank-five-tensor-properties"]], "Example of application: electric dipole polarizability": [[82, "example-of-application-electric-dipole-polarizability"]], "Example of application: quadrupolar contributions": [[82, "example-of-application-quadrupolar-contributions"]], "Linear response": [[82, "linear-response"], [90, "linear-response"], [109, "linear-response"]], "Quadratic response": [[82, "quadratic-response"], [98, "quadratic-response"]], "Finite field method": [[83, "finite-field-method"]], "Energy expansion": [[83, "energy-expansion"]], "Dipole moment expansion": [[83, "dipole-moment-expansion"]], "Polarizability expansion": [[83, "polarizability-expansion"]], "Hyperpolarizability expansion": [[83, "hyperpolarizability-expansion"]], "Numerical example": [[83, "numerical-example"]], "Numerical differentiation": [[83, "numerical-differentiation"]], "Field-dependent molecular properties": [[83, "field-dependent-molecular-properties"]], "Calculate derivatives": [[83, "calculate-derivatives"]], "Results": [[83, "results"]], "Electric multipole moments": [[84, "electric-multipole-moments"]], "Dipole and quadrupole moments": [[84, "dipole-and-quadrupole-moments"]], "Quasi-energy determination of parameters": [[87, "quasi-energy-determination-of-parameters"]], "Linear Response": [[89, "linear-response"]], "Electric-dipole polarizability": [[89, "electric-dipole-polarizability"], [113, "electric-dipole-polarizability"]], "Significance": [[89, "significance"]], "Isotropic and anisotropic components": [[89, "isotropic-and-anisotropic-components"]], "Measurements": [[89, "measurements"]], "High-accuracy results": [[89, "high-accuracy-results"]], "Basis set requirements": [[89, "basis-set-requirements"]], "Cauchy moment expansion": [[89, "cauchy-moment-expansion"]], "Real response function": [[89, "real-response-function"]], "Complex response function": [[89, "complex-response-function"]], "Concept": [[90, "concept"]], "Illustrative calculations": [[90, "illustrative-calculations"]], "Molecular properties": [[91, "molecular-properties"]], "Static fields": [[91, "static-fields"]], "Time-dependent fields": [[91, "time-dependent-fields"]], "Response theory": [[91, "response-theory"], [111, "response-theory"]], "Tensor properties": [[91, "tensor-properties"]], "Electric properties": [[91, "electric-properties"]], "Dioxetane chemiluminescence": [[92, "dioxetane-chemiluminescence"]], "Natural transition orbitals": [[94, "natural-transition-orbitals"], [153, "natural-transition-orbitals"]], "Visualization": [[94, "visualization"], [136, "visualization"]], "UV/vis absorption": [[95, "uv-vis-absorption"]], "Field-dependence of parameters": [[96, "field-dependence-of-parameters"]], "Orbital rotations": [[97, "orbital-rotations"]], "Reference state parameterization": [[97, "reference-state-parameterization"]], "Generator of orbital rotations": [[97, "generator-of-orbital-rotations"]], "Phase isolation": [[97, "phase-isolation"], [97, "id1"]], "Spin symmetry": [[97, "spin-symmetry"], [97, "id2"]], "Illustrations": [[97, "illustrations"]], "Multi-electron excited determinants": [[97, "multi-electron-excited-determinants"]], "First-order electric-dipole hyperpolarizability": [[98, "first-order-electric-dipole-hyperpolarizability"]], "Symmetry aspects": [[98, "symmetry-aspects"]], "Response functions": [[99, "response-functions"], [88, "response-functions"]], "Responses to external fields": [[99, "responses-to-external-fields"]], "Defining the system": [[99, "defining-the-system"]], "Time propagation": [[99, "time-propagation"], [99, "id2"]], "Two-level system": [[99, "two-level-system"]], "Plotting observables": [[99, "plotting-observables"]], "Determining response functions": [[99, "determining-response-functions"]], "Analytic response functions": [[99, "analytic-response-functions"]], "Poles of response functions": [[99, "poles-of-response-functions"]], "Rovibronic states": [[100, "rovibronic-states"]], "Rotational Schr\u00f6dinger equation": [[100, "rotational-schrodinger-equation"]], "Numerov\u2019s method and the vibrational Schr\u00f6dinger equation": [[100, "numerov-s-method-and-the-vibrational-schrodinger-equation"]], "Numerov\u2019s method in VeloxChem": [[100, "numerov-s-method-in-veloxchem"]], "Rovibrational spectra": [[100, "rovibrational-spectra"]], "Vibronic transitions": [[100, "vibronic-transitions"]], "User defined potential": [[100, "user-defined-potential"]], "State-averaged MCSCF": [[101, "state-averaged-mcscf"]], "CASCI response": [[101, "casci-response"]], "State-specific optimization": [[101, "state-specific-optimization"]], "State-averaging": [[101, "state-averaging"]], "Selection rules": [[102, "selection-rules"]], "Time-dependent DFT": [[104, "time-dependent-dft"]], "Charge transfer": [[105, "charge-transfer"]], "Full-space results": [[106, "full-space-results"], [148, "full-space-results"]], "CVS-space results": [[106, "cvs-space-results"], [148, "cvs-space-results"]], "From VeloxChem": [[106, "from-veloxchem"]], "Comparison": [[106, "comparison"], [139, "comparison"], [148, "comparison"]], "Foundations": [[108, "foundations"]], "Runge-Gross theorem": [[108, "runge-gross-theorem"]], "Adiabatic approximation": [[108, "adiabatic-approximation"]], "In SCF theory": [[111, "in-scf-theory"]], "Quasi-energy": [[112, "quasi-energy"]], "RPA equation": [[113, "rpa-equation"]], "Eigenstates": [[113, "eigenstates"]], "Electronic Hessian": [[113, "electronic-hessian"], [86, "electronic-hessian"]], "Property gradient": [[113, "property-gradient"], [86, "property-gradient"]], "Excitation energies": [[113, "excitation-energies"]], "Intensities": [[113, "intensities"]], "Analysis": [[113, "analysis"], [125, "analysis"]], "Complex polarizability": [[113, "complex-polarizability"]], "Spin-flip": [[114, "spin-flip"]], "Tamm\u2013Dancoff approximation": [[115, "tammdancoff-approximation"]], "Triplet instability": [[116, "triplet-instability"]], "Two-photon absorption": [[117, "two-photon-absorption"]], "Wave function methods": [[118, "wave-function-methods"]], "
    Computational Chemistry from Laptop to HPC
    ": [[119, "computational-chemistry-from-laptop-to-hpc"]], "Static versus dynamic correlation correlation": [[120, "static-versus-dynamic-correlation-correlation"]], "Bond-breaking": [[120, "bond-breaking"]], "At equilibrium distance": [[120, "at-equilibrium-distance"]], "Open shells": [[121, "open-shells"]], "Restricted versus unrestricted": [[122, "restricted-versus-unrestricted"]], "High spin states": [[122, "high-spin-states"]], "Single-reference methods": [[122, "single-reference-methods"]], "Multi-reference methods": [[122, "multi-reference-methods"]], "Low spin states": [[122, "low-spin-states"]], "Single-reference methods: broken symmetry": [[122, "single-reference-methods-broken-symmetry"]], "Multi-reference solution": [[122, "multi-reference-solution"]], "UV/vis spectroscopies": [[123, "uv-vis-spectroscopies"]], "Absorption": [[124, "absorption"]], "CPP-DFT": [[124, "cpp-dft"], [145, "cpp-dft"]], "ADC": [[124, "adc"], [145, "adc"]], "CPP-ADC": [[124, "cpp-adc"]], "Comparison of spectra": [[124, "comparison-of-spectra"]], "Print and plot spectra": [[125, "print-and-plot-spectra"]], "Dominant contributions to eigenstates": [[125, "dominant-contributions-to-eigenstates"]], "Polarization dependence": [[125, "polarization-dependence"], [142, "polarization-dependence"]], "Spectrum calculation and assignment": [[126, "spectrum-calculation-and-assignment"]], "Cost-saving measures": [[126, "cost-saving-measures"], [147, "cost-saving-measures"]], "Fluorescence": [[127, "fluorescence"]], "Recommendations": [[128, "recommendations"], [149, "recommendations"]], "Electronic structure model": [[128, "electronic-structure-model"]], "Basis set selection": [[128, "basis-set-selection"], [149, "basis-set-selection"]], "Vibrational spectroscopies": [[129, "vibrational-spectroscopies"]], "IR spectroscopy": [[130, "ir-spectroscopy"]], "Raman spectroscopy": [[132, "raman-spectroscopy"]], "Spectrum calculation": [[132, "spectrum-calculation"], [144, "spectrum-calculation"]], "Building systems": [[133, "building-systems"]], "Using SMILES": [[133, "using-smiles"]], "Bond type": [[133, "bond-type"]], "Branching and substitutions": [[133, "branching-and-substitutions"]], "Optimization using force field": [[133, "optimization-using-force-field"]], "Ring systems": [[133, "ring-systems"]], "More complex systems": [[133, "more-complex-systems"]], "Using a structure downloaded from the PDB databank": [[133, "using-a-structure-downloaded-from-the-pdb-databank"]], "Assembling a full workflow": [[134, "assembling-a-full-workflow"]], "Global warming potential": [[135, "global-warming-potential"]], "Methane combustion energy": [[136, "methane-combustion-energy"]], "Geometry optimization": [[136, "geometry-optimization"], [156, "geometry-optimization"]], "Force field optimization": [[136, "force-field-optimization"]], "xTB optimization": [[136, "xtb-optimization"], [139, "xtb-optimization"]], "Energy calculation": [[136, "energy-calculation"]], "Reaction energy": [[136, "reaction-energy"]], "Optimizing electronic structure": [[137, "optimizing-electronic-structure"]], "Specify structure": [[137, "specify-structure"]], "KS-DFT optimization": [[137, "ks-dft-optimization"]], "From structure to spectrum": [[138, "from-structure-to-spectrum"]], "Optimizing molecular structure": [[139, "optimizing-molecular-structure"]], "Initial structure": [[139, "initial-structure"]], "HF optimization": [[139, "hf-optimization"]], "Constructing workflows": [[140, "constructing-workflows"]], "X-ray spectroscopies": [[141, "x-ray-spectroscopies"]], "Spectrum analysis": [[142, "spectrum-analysis"]], "Looking at solution vectors": [[142, "looking-at-solution-vectors"]], "Eigenvectors": [[142, "eigenvectors"]], "Decomposition of spectra": [[142, "decomposition-of-spectra"]], "Atomic contributions": [[142, "atomic-contributions"]], "Special aspects": [[143, "special-aspects"]], "Relaxation": [[143, "relaxation"]], "Relaxation of core-ionized systems": [[143, "relaxation-of-core-ionized-systems"]], "Relaxation of core-(de)excitation": [[143, "relaxation-of-core-de-excitation"]], "Including relaxation with \\DeltaSCF methods": [[143, "including-relaxation-with-deltascf-methods"]], "Including relaxation with wave-function methods": [[143, "including-relaxation-with-wave-function-methods"]], "Including relaxation with DFT-based methods": [[143, "including-relaxation-with-dft-based-methods"]], "Relativity": [[143, "relativity"]], "Scalar relativistic effects": [[143, "scalar-relativistic-effects"]], "Spin-orbit coupling": [[143, "spin-orbit-coupling"]], "Basis set considerations": [[143, "basis-set-considerations"]], "Self-interaction error in DFT": [[143, "self-interaction-error-in-dft"]], "Core-hole localization": [[143, "core-hole-localization"]], "Tailored CVS": [[143, "tailored-cvs"]], "Post-HF on a non-Aufbau reference": [[143, "post-hf-on-a-non-aufbau-reference"]], "Spurious valence mixing in XAS": [[143, "spurious-valence-mixing-in-xas"]], "X-ray photoemission spectroscopy": [[144, "x-ray-photoemission-spectroscopy"]], "IEs from Koopmans\u2019 theorem": [[144, "ies-from-koopmans-theorem"]], "The maximum overlap method": [[144, "the-maximum-overlap-method"]], "IEs from \\DeltaSCF": [[144, "ies-from-deltascf"]], "Spectra from \\Delta\\textrm{SCF}": [[144, "spectra-from-delta-textrm-scf"]], "X-ray absorption spectroscopy": [[144, "x-ray-absorption-spectroscopy"]], "Decoupling from the valence continuum": [[144, "decoupling-from-the-valence-continuum"]], "Spectra from CVS-ADC": [[144, "spectra-from-cvs-adc"]], "Spectra from TDDFT": [[144, "spectra-from-tddft"], [144, "sec-xray-calc-xesdft"]], "Spectra from CPP-DFT": [[144, "spectra-from-cpp-dft"]], "Spectra from CPP-CASSCF": [[144, "spectra-from-cpp-casscf"]], "X-ray emission spectroscopy": [[144, "x-ray-emission-spectroscopy"]], "Spectra from ADC": [[144, "spectra-from-adc"]], "Spectra from ground state MOs": [[144, "spectra-from-ground-state-mos"]], "Resonant inelastic X-ray scattering": [[144, "resonant-inelastic-x-ray-scattering"]], "Two-step approach with ADC": [[144, "two-step-approach-with-adc"]], "Cheat sheet": [[145, "cheat-sheet"]], "Typical workflow": [[145, "typical-workflow"]], "IEs and XPS": [[145, "ies-and-xps"]], "Koopmans\u2019 theorem": [[145, "koopmans-theorem"]], "\\Delta-methods": [[145, "delta-methods"]], "XAS": [[145, "xas"]], "CVS-ADC": [[145, "cvs-adc"]], "XES": [[145, "xes"]], "Ground state MOs": [[145, "ground-state-mos"]], "Chemical shifts": [[146, "chemical-shifts"]], "Basis set augmentation": [[146, "basis-set-augmentation"], [146, "id1"]], "Ground-state model for XAS": [[146, "ground-state-model-for-xas"], [146, "id2"]], "The Tamm-Dancoff approximation": [[146, "the-tamm-dancoff-approximation"], [146, "id3"]], "Solutions": [[146, "solutions"]], "Chemical shift": [[146, "chemical-shift"]], "Larger systems": [[147, "larger-systems"]], "Valence-to-core XES": [[147, "valence-to-core-xes"]], "XAS of solvated systems": [[147, "xas-of-solvated-systems"]], "Uracil with CVS-ADC(2)-x": [[147, "uracil-with-cvs-adc-2-x"]], "Phthalocyanine with TDDFT": [[147, "phthalocyanine-with-tddft"]], "XES of solvated systems": [[147, "xes-of-solvated-systems"]], "Uracil with ADC(2)": [[147, "uracil-with-adc-2"]], "Phthalocyanine with DFT": [[147, "phthalocyanine-with-dft"]], "Coupling to molecular dynamics": [[147, "coupling-to-molecular-dynamics"]], "Non-standard calculations": [[148, "non-standard-calculations"]], "Transient X-ray absorption spectroscopy": [[148, "transient-x-ray-absorption-spectroscopy"]], "Valence-excited reference state": [[148, "valence-excited-reference-state"]], "Coupling valence- and core-excited eigenstates": [[148, "coupling-valence-and-core-excited-eigenstates"]], "Impact of channel restriction for TDDFT": [[148, "impact-of-channel-restriction-for-tddft"]], "Ionization energies from XAS": [[148, "ionization-energies-from-xas"]], "Ionization energies from XES": [[148, "ionization-energies-from-xes"]], "XES considered in reverse": [[148, "xes-considered-in-reverse"]], "Precision versus accuracy": [[149, "precision-versus-accuracy"]], "Electronic stucture method": [[149, "electronic-stucture-method"]], "Relativistic effects": [[149, "relativistic-effects"]], "Units and notation": [[150, "units-and-notation"]], "Atomic units": [[150, "atomic-units"]], "Unit conversion": [[150, "unit-conversion"]], "Notation": [[150, "notation"]], "Orbitals and wave functions": [[150, "orbitals-and-wave-functions"]], "Indices": [[150, "indices"]], "Matrices and vectors": [[150, "matrices-and-vectors"]], "Common matrices": [[150, "common-matrices"]], "Consistency of notation": [[150, "consistency-of-notation"]], "Short-hand notation": [[150, "short-hand-notation"]], "Spectrum broadening": [[151, "spectrum-broadening"]], "Broadening in experiment": [[151, "broadening-in-experiment"]], "Lorentzian": [[151, "lorentzian"]], "Gaussian": [[151, "gaussian"]], "Voigt": [[151, "voigt"]], "Broadening calculated spectrum": [[151, "broadening-calculated-spectrum"]], "Visual analysis of electronic transitions": [[153, "visual-analysis-of-electronic-transitions"]], "MD trajectories": [[154, "md-trajectories"]], "Molecular structure and dynamics": [[155, "molecular-structure-and-dynamics"]], "Optimization and normal modes": [[156, "optimization-and-normal-modes"]], "Vibrational normal modes": [[156, "vibrational-normal-modes"]], "Orbitals and densities": [[157, "orbitals-and-densities"]], "Using OrbitalViewer": [[157, "using-orbitalviewer"]], "Using cube-files": [[157, "using-cube-files"]], "Radial distribution": [[157, "radial-distribution"]], "Valence orbitals": [[157, "valence-orbitals"]], "Atomic sub-shell densities": [[157, "atomic-sub-shell-densities"]], "Spectra and properties": [[158, "spectra-and-properties"]], "Time-dependence of observables": [[88, "time-dependence-of-observables"]], "Representing a monochromatic electric field": [[88, null]], "Perturbation expansions": [[88, "perturbation-expansions"]], "Spin-adapted electron transfer operators": [[88, null]], "Expectation values of observables": [[88, "expectation-values-of-observables"]], "Spin-adapted electron transfer operators in VeloxChem": [[88, "spin-adapted-excitation-operators"]], "Energy determination of parameters": [[86, "energy-determination-of-parameters"]], "Order expansion of parameters": [[86, "order-expansion-of-parameters"]], "Linear response equation": [[86, "linear-response-equation"]], "Baker\u2013Campbell\u2013Hausdorff expansion": [[86, "bakercampbellhausdorff-expansion"]], "Spin-adapted excitation operators": [[86, "spin-adapted-excitation-operators"]], "Setup": [[86, "setup"]], "Response vector": [[86, "response-vector"]], "Response function": [[86, "response-function"]], "SCF geometry optimization": [[131, "scf-geometry-optimization"]], "Hessians": [[131, "hessians"]], "IR intensities and Raman activities": [[131, "ir-intensities-and-raman-activities"]]}, "indexentries": {}}) \ No newline at end of file