You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
+ "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
+ "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
+ "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
Define the system.
# define a molecular system
-h2o_xyz = """3
+h2o_xyz = """3
O 0.000000000000 0.000000000000 0.000000000000
H 0.000000000000 0.740848095288 0.582094932012
H 0.000000000000 -0.740848095288 0.582094932012
"""
molecule = vlx.Molecule.read_xyz_string(h2o_xyz)
-basis = vlx.MolecularBasis.read(molecule, "cc-pvdz")
-
-scf_drv = vlx.ScfRestrictedDriver()
-scf_drv.xcfun = "b3lyp"
-
-scf_results = scf_drv.compute(molecule, basis)
+basis = vlx.MolecularBasis.read(molecule, "cc-pvdz", ostream=None)
molecule.show()
+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
Define the method and perform an SCF optimization.
+scf_drv = vlx.ScfRestrictedDriver()
+scf_drv.ostream.mute()
+
+scf_drv.xcfun = "b3lyp"
+
+scf_results = scf_drv.compute(molecule, basis)
+D = scf_results["D_alpha"] + scf_results["D_beta"]
diff --git a/docs/elec_struct/kernel_int.html b/docs/elec_struct/kernel_int.html
index d46fa155..85efd576 100644
--- a/docs/elec_struct/kernel_int.html
+++ b/docs/elec_struct/kernel_int.html
@@ -176,13 +176,6 @@
Define the molecular system.
# define the molecular system
-h2o_xyz = """3
+h2o_xyz = """3
O 0.000000000000 0.000000000000 0.000000000000
H 0.000000000000 0.740848095288 0.582094932012
H 0.000000000000 -0.740848095288 0.582094932012
"""
molecule = vlx.Molecule.read_xyz_string(h2o_xyz)
-
-# determine the method
-scf_drv = vlx.ScfRestrictedDriver()
-scf_drv.xcfun = "b3lyp"
molecule.show()
+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
Define the method.
+scf_drv = vlx.ScfRestrictedDriver()
+scf_drv.ostream.mute()
+
+scf_drv.xcfun = "b3lyp"
+In the Python layer, VeloxChem provides access to the creation of molecular grids with the GridDriver class.
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
Obtain the total density matrix.
-basis = vlx.MolecularBasis.read(molecule, "def2-svpd")
+basis = vlx.MolecularBasis.read(molecule, "def2-svpd", ostream=None)
scf_results = scf_drv.compute(molecule, basis)
D = scf_results["D_alpha"] + scf_results["D_beta"]
@@ -903,9 +907,10 @@ Density on grid points
-
+
xc_drv = vlx.XCIntegrator()
+
n_grid_points = []
n_elec = []
@@ -955,7 +960,7 @@ Density on grid pointsxytext=(3.3, 2e-5),
arrowprops={"arrowstyle": "->"},
)
-ax1.set_xlim((0.75,8.25))
+ax1.set_xlim((0.75, 8.25))
plt.grid()
plt.yscale("log")
@@ -963,10 +968,10 @@ Density on grid pointsplt.ylabel("Error in number of electrons")
ax2 = ax1.twiny()
-ax2.set_xlim((0.75,8.25))
-ax2.set_xticks(range(1,9))
+ax2.set_xlim((0.75, 8.25))
+ax2.set_xticks(range(1, 9))
ax2.set_xticklabels(n_grid_points)
-ax2.set_xlabel('Number of grid points')
+ax2.set_xlabel("Number of grid points")
plt.show()
@@ -989,14 +994,14 @@ Density on grid points
-
+
n_elec = {}
norb = {}
basis_sets = ["def2-svpd", "aug-cc-pvdz"]
for basis_set in basis_sets:
- basis = vlx.MolecularBasis.read(molecule, basis_set)
+ basis = vlx.MolecularBasis.read(molecule, basis_set, ostream=None)
norb[basis_set] = basis.get_dimensions_of_basis(molecule)
# generate AOs on the grid points
diff --git a/searchindex.js b/searchindex.js
index e9e31fb1..e8c28b03 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"docnames": ["docs/basics_notebook", "docs/cite", "docs/elec_struct/available_xcfun", "docs/elec_struct/ci", "docs/elec_struct/correlation", "docs/elec_struct/dft", "docs/elec_struct/dft_prop", "docs/elec_struct/dft_scf", "docs/elec_struct/dispersion", "docs/elec_struct/elstruct_gen", "docs/elec_struct/group_theory", "docs/elec_struct/hartree-fock", "docs/elec_struct/hf_example", "docs/elec_struct/hf_scf", "docs/elec_struct/hf_theory", "docs/elec_struct/hohenberg", "docs/elec_struct/integrals", "docs/elec_struct/kernel_int", "docs/elec_struct/kohn-sham", "docs/elec_struct/mcscf", "docs/elec_struct/mp2", "docs/elec_struct/multiref", "docs/elec_struct/natural_orbitals", "docs/elec_struct/operators", "docs/elec_struct/orbitals", "docs/elec_struct/pt", "docs/elec_struct/reduced_density", "docs/elec_struct/second_quant", "docs/elec_struct/slater", "docs/elec_struct/spin", "docs/elec_struct/wft", "docs/elec_struct/wft_exercises", "docs/env/chelpg", "docs/env/embedding", "docs/env/esp", "docs/env/localprop", "docs/env/loprop", "docs/env/nonpol_emb", "docs/env/pol_emb", "docs/env/resp", "docs/install", "docs/intro", "docs/mol_struct/coordinates", "docs/mol_struct/energy_grad", "docs/mol_struct/forcefields", "docs/mol_struct/gradients", "docs/mol_struct/hessians", "docs/mol_struct/hessians_vib", "docs/mol_struct/impes", "docs/mol_struct/impes_calc", "docs/mol_struct/md", "docs/mol_struct/md_run", "docs/mol_struct/md_setup", "docs/mol_struct/molstruct_gen", "docs/mol_struct/opt", "docs/mol_struct/opt_gs", "docs/mol_struct/opt_struct", "docs/mol_struct/property_grad", "docs/mol_struct/reparameterize", "docs/mol_struct/tst", "docs/mol_struct/tst_gen", "docs/mol_struct/vibrations", "docs/refs", "docs/spec_prop/adc", "docs/spec_prop/adc_cvs", "docs/spec_prop/adc_exercises_new", "docs/spec_prop/adc_hpc", "docs/spec_prop/adc_isr", "docs/spec_prop/adc_pp", "docs/spec_prop/birefring", "docs/spec_prop/ci", "docs/spec_prop/cubic_resp", "docs/spec_prop/dichroism", "docs/spec_prop/dipole_equiv", "docs/spec_prop/elec_nuc", "docs/spec_prop/excoupl", "docs/spec_prop/excoupl_impl", "docs/spec_prop/expt_theory", "docs/spec_prop/finite_field", "docs/spec_prop/first_order", "docs/spec_prop/hf", "docs/spec_prop/linear_resp", "docs/spec_prop/mclr", "docs/spec_prop/mol_prop", "docs/spec_prop/mr_exercises", "docs/spec_prop/mr_response", "docs/spec_prop/nto", "docs/spec_prop/opa", "docs/spec_prop/orb_rot", "docs/spec_prop/quad_resp", "docs/spec_prop/resp_external", "docs/spec_prop/rovib", "docs/spec_prop/sa_mcscf", "docs/spec_prop/selection_rules", "docs/spec_prop/spectra_aspects", "docs/spec_prop/tddft", "docs/spec_prop/tddft_charge_transfer", "docs/spec_prop/tddft_cvs", "docs/spec_prop/tddft_excited_states", "docs/spec_prop/tddft_foundation", "docs/spec_prop/tddft_linear_response", "docs/spec_prop/tddft_lr_implementation", "docs/spec_prop/tddft_lr_theory", "docs/spec_prop/tddft_quasienergy", "docs/spec_prop/tddft_rpa", "docs/spec_prop/tddft_spin_flip", "docs/spec_prop/tddft_tda", "docs/spec_prop/tddft_triplet_inst", "docs/spec_prop/tpa", "docs/spec_prop/wavefunction", "docs/title", "docs/tutorials/correlation", "docs/tutorials/openshells", "docs/tutorials/rest_unrest", "docs/tutorials/uv_vis", "docs/tutorials/uv_vis_absorption", "docs/tutorials/uv_vis_analysis", "docs/tutorials/uv_vis_exercises", "docs/tutorials/uv_vis_fluorescence", "docs/tutorials/uv_vis_rec", "docs/tutorials/vib_ir", "docs/tutorials/vib_ir_calc", "docs/tutorials/vib_ir_exercises", "docs/tutorials/vib_ir_raman", "docs/tutorials/wf_build", "docs/tutorials/wf_construct", "docs/tutorials/wf_gwp", "docs/tutorials/wf_methane", "docs/tutorials/wf_scf", "docs/tutorials/wf_spectra", "docs/tutorials/wf_struct", "docs/tutorials/workflow", "docs/tutorials/xray", "docs/tutorials/xray_analysis", "docs/tutorials/xray_aspects", "docs/tutorials/xray_calc", "docs/tutorials/xray_cheatsheet", "docs/tutorials/xray_exercises", "docs/tutorials/xray_large", "docs/tutorials/xray_nonstandard", "docs/tutorials/xray_rec", "docs/units_notation", "docs/visualize/broadening", "docs/visualize/elec_struct", "docs/visualize/exc_vis", "docs/visualize/md_vis", "docs/visualize/mol_struct", "docs/visualize/opt_vib_vis", "docs/visualize/orb_vis", "docs/visualize/spec_prop", "docs/visualize/struct_vis"], "filenames": ["docs/basics_notebook.ipynb", "docs/cite.ipynb", "docs/elec_struct/available_xcfun.ipynb", "docs/elec_struct/ci.ipynb", "docs/elec_struct/correlation.ipynb", "docs/elec_struct/dft.ipynb", "docs/elec_struct/dft_prop.ipynb", "docs/elec_struct/dft_scf.ipynb", "docs/elec_struct/dispersion.ipynb", "docs/elec_struct/elstruct_gen.ipynb", "docs/elec_struct/group_theory.ipynb", "docs/elec_struct/hartree-fock.ipynb", "docs/elec_struct/hf_example.ipynb", "docs/elec_struct/hf_scf.ipynb", "docs/elec_struct/hf_theory.ipynb", "docs/elec_struct/hohenberg.ipynb", "docs/elec_struct/integrals.ipynb", "docs/elec_struct/kernel_int.ipynb", "docs/elec_struct/kohn-sham.ipynb", "docs/elec_struct/mcscf.ipynb", "docs/elec_struct/mp2.ipynb", "docs/elec_struct/multiref.ipynb", "docs/elec_struct/natural_orbitals.ipynb", "docs/elec_struct/operators.ipynb", "docs/elec_struct/orbitals.ipynb", "docs/elec_struct/pt.ipynb", "docs/elec_struct/reduced_density.ipynb", "docs/elec_struct/second_quant.ipynb", "docs/elec_struct/slater.ipynb", "docs/elec_struct/spin.ipynb", "docs/elec_struct/wft.ipynb", "docs/elec_struct/wft_exercises.ipynb", "docs/env/chelpg.ipynb", "docs/env/embedding.ipynb", "docs/env/esp.ipynb", "docs/env/localprop.ipynb", "docs/env/loprop.ipynb", "docs/env/nonpol_emb.ipynb", "docs/env/pol_emb.ipynb", "docs/env/resp.ipynb", "docs/install.ipynb", "docs/intro.ipynb", "docs/mol_struct/coordinates.ipynb", "docs/mol_struct/energy_grad.ipynb", "docs/mol_struct/forcefields.ipynb", "docs/mol_struct/gradients.ipynb", "docs/mol_struct/hessians.ipynb", "docs/mol_struct/hessians_vib.ipynb", "docs/mol_struct/impes.ipynb", "docs/mol_struct/impes_calc.ipynb", "docs/mol_struct/md.ipynb", "docs/mol_struct/md_run.ipynb", "docs/mol_struct/md_setup.ipynb", "docs/mol_struct/molstruct_gen.ipynb", "docs/mol_struct/opt.ipynb", "docs/mol_struct/opt_gs.ipynb", "docs/mol_struct/opt_struct.ipynb", "docs/mol_struct/property_grad.ipynb", "docs/mol_struct/reparameterize.ipynb", "docs/mol_struct/tst.ipynb", "docs/mol_struct/tst_gen.ipynb", "docs/mol_struct/vibrations.ipynb", "docs/refs.md", "docs/spec_prop/adc.ipynb", "docs/spec_prop/adc_cvs.ipynb", "docs/spec_prop/adc_exercises_new.ipynb", "docs/spec_prop/adc_hpc.ipynb", "docs/spec_prop/adc_isr.ipynb", "docs/spec_prop/adc_pp.ipynb", "docs/spec_prop/birefring.ipynb", "docs/spec_prop/ci.ipynb", "docs/spec_prop/cubic_resp.ipynb", "docs/spec_prop/dichroism.ipynb", "docs/spec_prop/dipole_equiv.ipynb", "docs/spec_prop/elec_nuc.ipynb", "docs/spec_prop/excoupl.ipynb", "docs/spec_prop/excoupl_impl.ipynb", "docs/spec_prop/expt_theory.ipynb", "docs/spec_prop/finite_field.ipynb", "docs/spec_prop/first_order.ipynb", "docs/spec_prop/hf.ipynb", "docs/spec_prop/linear_resp.ipynb", "docs/spec_prop/mclr.ipynb", "docs/spec_prop/mol_prop.ipynb", "docs/spec_prop/mr_exercises.ipynb", "docs/spec_prop/mr_response.ipynb", "docs/spec_prop/nto.ipynb", "docs/spec_prop/opa.ipynb", "docs/spec_prop/orb_rot.ipynb", "docs/spec_prop/quad_resp.ipynb", "docs/spec_prop/resp_external.ipynb", "docs/spec_prop/rovib.ipynb", "docs/spec_prop/sa_mcscf.ipynb", "docs/spec_prop/selection_rules.ipynb", "docs/spec_prop/spectra_aspects.ipynb", "docs/spec_prop/tddft.ipynb", "docs/spec_prop/tddft_charge_transfer.ipynb", "docs/spec_prop/tddft_cvs.ipynb", "docs/spec_prop/tddft_excited_states.ipynb", "docs/spec_prop/tddft_foundation.ipynb", "docs/spec_prop/tddft_linear_response.ipynb", "docs/spec_prop/tddft_lr_implementation.ipynb", "docs/spec_prop/tddft_lr_theory.ipynb", "docs/spec_prop/tddft_quasienergy.ipynb", "docs/spec_prop/tddft_rpa.ipynb", "docs/spec_prop/tddft_spin_flip.ipynb", "docs/spec_prop/tddft_tda.ipynb", "docs/spec_prop/tddft_triplet_inst.ipynb", "docs/spec_prop/tpa.ipynb", "docs/spec_prop/wavefunction.ipynb", "docs/title.md", "docs/tutorials/correlation.ipynb", "docs/tutorials/openshells.ipynb", "docs/tutorials/rest_unrest.ipynb", "docs/tutorials/uv_vis.ipynb", "docs/tutorials/uv_vis_absorption.ipynb", "docs/tutorials/uv_vis_analysis.ipynb", "docs/tutorials/uv_vis_exercises.ipynb", "docs/tutorials/uv_vis_fluorescence.ipynb", "docs/tutorials/uv_vis_rec.ipynb", "docs/tutorials/vib_ir.ipynb", "docs/tutorials/vib_ir_calc.ipynb", "docs/tutorials/vib_ir_exercises.ipynb", "docs/tutorials/vib_ir_raman.ipynb", "docs/tutorials/wf_build.ipynb", "docs/tutorials/wf_construct.ipynb", "docs/tutorials/wf_gwp.ipynb", "docs/tutorials/wf_methane.ipynb", "docs/tutorials/wf_scf.ipynb", "docs/tutorials/wf_spectra.ipynb", "docs/tutorials/wf_struct.ipynb", "docs/tutorials/workflow.ipynb", "docs/tutorials/xray.ipynb", "docs/tutorials/xray_analysis.ipynb", "docs/tutorials/xray_aspects.ipynb", "docs/tutorials/xray_calc.ipynb", "docs/tutorials/xray_cheatsheet.ipynb", "docs/tutorials/xray_exercises.ipynb", "docs/tutorials/xray_large.ipynb", "docs/tutorials/xray_nonstandard.ipynb", "docs/tutorials/xray_rec.ipynb", "docs/units_notation.ipynb", "docs/visualize/broadening.ipynb", "docs/visualize/elec_struct.ipynb", "docs/visualize/exc_vis.ipynb", "docs/visualize/md_vis.ipynb", "docs/visualize/mol_struct.ipynb", "docs/visualize/opt_vib_vis.ipynb", "docs/visualize/orb_vis.ipynb", "docs/visualize/spec_prop.ipynb", "docs/visualize/struct_vis.ipynb"], "titles": ["Using Jupyter notebooks", "How to cite and contact", "Available XC functionals", "Configuration interaction", "Electron correlation", "Density functional theory", "First-order properties", "SCF optimization", "Dispersion interactions", "General aspects", "Symmetry", "Hartree\u2013Fock", "HF in VeloxChem", "SCF optimization", "Hartree\u2013Fock theory", "Hohenberg\u2013Kohn theorems", "Integrals", "Kernel integration", "Kohn\u2013Sham method", "MCSCF", "M\u00f8ller\u2013Plesset", "Multireference methods", "Natural orbitals", "Operators and matrix elements", "Orbitals and basis sets", "Rayleigh\u2013Schr\u00f6dinger perturbation theory", "Reduced particle densities", "Second quantization", "Many-electron wave functions", "Electron spin", "Wave function theory", "Exercises", "CHELPG charges", "Embedding potentials", "ESP charges", "Localized properties", "LoProp charges and polarisabilities", "Non-polarizable embedding", "Polarizable embedding", "RESP charges", "Installation", "Getting started", "Choice of coordinates", "Energy gradients", "Force fields", "Gradients", "Molecular Hessians", "Hessians and vibrations", "PES interpolation techniques", "Constructing the PES by interpolation", "Molecular dynamics", "Running a simulation", "Ensembles and time integration", "General aspects", "Structure optimization", "Ground-state structure optimization", "Optimization methods", "Property gradients", "Reparameterize force fields", "Transition-state theory", "Transition state geometry optimization", "Vibrational analysis", "References", "Algebraic-diagrammatic construction", "Core-valence separation", "Exercises", "HPC-QC implementation", "Intermediate state representation", "Polarization propagator", "Birefringences and dichroisms", "Configuration interaction", "Cubic response", "Dichroism", "Dipole equivalence relations", "Electronic and nuclear contributions", "Exciton coupling model", "Implementation", "Experiment to theory", "Finite field method", "First-order properties", "Hartree\u2013Fock", "Linear Response", "Linear response", "Molecular properties", "Exercises", "Multireference methods", "Natural transition orbitals", "UV/vis absorption", "Orbital rotations", "Quadratic response", "Responses to external fields", "Rovibronic states", "State-averaged MCSCF", "Selection rules", "General aspects", "Time-dependent DFT", "Charge transfer", "Core-valence separation", "Excited states", "Foundations", "Linear response", "Implementation", "Theory", "Quasi-energy", "RPA equation", "Spin-flip", "Tamm\u2013Dancoff approximation", "Triplet instability", "Two-photon absorption", "Wave function methods", "Computational Chemistry from Laptop to HPC ", "Static versus dynamic correlation correlation", "Open shells", "Restricted versus unrestricted", "UV/vis spectroscopies", "Absorption", "Analysis", "Exercises", "Fluorescence", "Recommendations", "Vibrational spectroscopies", "IR spectroscopy", "Exercises", "Raman spectroscopy", "Building systems", "Assembling a full workflow", "Global warming potential", "Methane combustion energy", "Optimizing electronic structure", "From structure to spectrum", "Optimizing molecular structure", "Constructing workflows", "X-ray spectroscopies", "Spectrum analysis", "Special aspects", "Spectrum calculation", "Cheat sheet", "Exercises", "Larger systems", "Non-standard calculations", 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20, 31, 32, 34, 39, 49, 56, 65, 66, 67, 70, 71, 78, 82, 89, 91, 92, 111, 115, 116, 121, 122, 123, 127, 128, 130, 134, 135, 139], "scf_drv": [0, 2, 3, 4, 6, 7, 8, 12, 13, 16, 17, 19, 20, 23, 24, 26, 31, 32, 34, 36, 37, 39, 44, 49, 55, 56, 60, 65, 70, 71, 73, 78, 81, 82, 84, 86, 89, 92, 93, 96, 97, 104, 106, 111, 115, 121, 130, 133, 135, 139, 142, 144, 148], "scfrestricteddriv": [0, 2, 3, 4, 6, 7, 8, 12, 13, 16, 17, 19, 20, 23, 24, 26, 31, 32, 34, 36, 37, 39, 44, 49, 55, 56, 60, 70, 71, 73, 78, 81, 82, 84, 86, 89, 92, 93, 96, 97, 104, 106, 111, 113, 115, 121, 122, 123, 127, 128, 130, 133, 134, 135, 136, 139, 142, 144, 148], "scf_result": [0, 2, 3, 4, 6, 7, 8, 12, 13, 16, 17, 19, 20, 23, 24, 26, 31, 32, 34, 36, 37, 39, 44, 49, 55, 56, 60, 65, 70, 71, 73, 78, 81, 82, 84, 86, 89, 92, 93, 96, 97, 104, 106, 111, 115, 121, 127, 130, 133, 135, 136, 139, 142, 144, 148], "self": [0, 11, 12, 14, 18, 21, 27, 30, 31, 39, 41, 43, 46, 49, 55, 62, 65, 82, 92, 99, 111, 115, 116, 132, 133, 135, 139, 140], "field": [0, 3, 11, 12, 14, 21, 29, 30, 31, 33, 36, 41, 43, 46, 49, 50, 51, 52, 55, 57, 62, 65, 69, 70, 71, 73, 79, 81, 82, 89, 91, 92, 93, 94, 99, 102, 111, 113, 115, 116, 130, 134, 139, 141], "setup": [0, 8, 19, 25, 31, 32, 34, 39, 49, 55, 56, 65, 67, 71, 76, 77, 81, 89, 91, 111, 116, 134, 139], "wave": [3, 4, 6, 9, 11, 12, 14, 15, 16, 19, 20, 22, 23, 25, 27, 29, 31, 37, 41, 43, 49, 55, 62, 65, 67, 70, 71, 75, 77, 79, 82, 90, 91, 93, 94, 102, 108, 111, 113, 116, 119, 135, 139, 140], "model": [4, 5, 18, 19, 25, 31, 33, 37, 39, 41, 43, 44, 49, 50, 51, 55, 62, 64, 65, 83, 84, 91, 94, 111, 116, 131, 132, 134, 135, 136, 139, 140, 150], "spin": [0, 3, 9, 10, 11, 12, 14, 18, 19, 20, 22, 24, 26, 27, 28, 31, 36, 49, 55, 62, 65, 67, 82, 91, 92, 111, 115, 116, 119, 132, 135, 139, 140, 141, 148], "hartre": [0, 3, 4, 6, 7, 8, 12, 18, 19, 20, 22, 23, 25, 26, 30, 32, 34, 36, 37, 39, 41, 43, 46, 47, 49, 55, 65, 67, 75, 81, 84, 91, 95, 96, 99, 102, 104, 111, 112, 113, 116, 121, 127, 128, 134, 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31, 41, 47, 49, 55, 57, 60, 61, 65, 111, 116, 121, 122, 123, 132, 134, 135, 139], "dynam": [0, 5, 19, 21, 30, 31, 41, 44, 48, 49, 51, 52, 55, 57, 62, 65, 69, 70, 71, 83, 89, 92, 116, 134, 135, 139, 145, 150], "12": [0, 2, 3, 6, 7, 13, 19, 22, 25, 26, 29, 31, 37, 39, 44, 49, 55, 56, 58, 62, 65, 67, 70, 71, 73, 76, 78, 81, 82, 86, 89, 91, 92, 93, 96, 104, 111, 113, 115, 116, 121, 122, 133, 134, 135, 139, 141, 144, 147], "linear": [3, 13, 14, 19, 20, 26, 27, 29, 31, 36, 41, 42, 43, 46, 49, 55, 57, 61, 62, 65, 67, 69, 71, 73, 78, 79, 83, 85, 89, 90, 93, 95, 102, 104, 108, 111, 115, 116, 120, 121, 122, 132, 134, 135, 139], "nuclear": [0, 3, 7, 10, 13, 14, 15, 19, 20, 23, 26, 31, 36, 37, 42, 43, 44, 45, 46, 47, 49, 52, 55, 56, 57, 61, 62, 65, 78, 81, 91, 94, 111, 116, 121, 132, 134, 139, 141], "repuls": [3, 4, 7, 8, 13, 14, 15, 19, 20, 23, 31, 33, 43, 44, 49, 55, 64, 65, 75, 111, 116, 134, 135, 139], "9": [0, 3, 7, 8, 13, 17, 19, 20, 22, 25, 29, 31, 36, 39, 55, 56, 58, 60, 62, 65, 67, 70, 71, 76, 78, 81, 82, 91, 92, 96, 104, 106, 111, 113, 114, 115, 116, 122, 123, 127, 134, 135, 139, 141, 147], "1561447194": [65, 134, 139], "u": [0, 2, 4, 6, 7, 10, 12, 13, 14, 15, 16, 17, 19, 22, 26, 28, 29, 31, 32, 34, 36, 39, 42, 43, 46, 49, 55, 56, 58, 62, 65, 67, 70, 77, 82, 83, 86, 90, 91, 92, 102, 104, 111, 113, 115, 116, 122, 134, 139, 141, 144, 148], "overlap": [0, 12, 13, 14, 19, 22, 31, 36, 37, 43, 46, 49, 55, 62, 65, 67, 97, 102, 111, 113, 116, 134, 138, 139, 141], "matrix": [0, 3, 4, 6, 9, 13, 14, 17, 19, 20, 22, 25, 26, 27, 28, 34, 36, 37, 39, 41, 42, 43, 46, 47, 49, 55, 56, 57, 61, 62, 64, 66, 68, 70, 71, 75, 77, 86, 89, 97, 106, 108, 111, 116, 121, 123, 134, 135, 139, 141, 144], "02": [3, 4, 7, 13, 19, 55, 56, 60, 62, 65, 67, 70, 71, 81, 82, 86, 89, 91, 92, 111, 113, 115, 134, 139, 147, 148], "sec": [19, 31, 49, 55, 56, 65, 67, 71, 81, 89, 111, 116, 134, 139], "kinet": [0, 15, 18, 19, 23, 31, 37, 49, 52, 55, 65, 111, 116, 134, 139], "01": [3, 7, 8, 13, 19, 31, 44, 49, 55, 60, 65, 67, 70, 71, 76, 81, 82, 86, 89, 90, 91, 92, 104, 111, 115, 116, 130, 133, 134, 135, 139, 142, 147], "orthogon": [0, 7, 19, 31, 43, 49, 55, 61, 65, 67, 75, 92, 111, 116, 134, 139], "sad": [19, 31, 49, 55, 65, 111, 116, 134, 139], "reduc": [3, 9, 15, 19, 24, 28, 31, 36, 49, 55, 64, 65, 67, 68, 71, 77, 81, 89, 91, 92, 97, 102, 104, 111, 116, 121, 123, 134, 139, 141, 147], "done": [3, 16, 19, 31, 40, 43, 44, 49, 52, 55, 65, 67, 68, 83, 92, 97, 104, 108, 111, 116, 121, 124, 133, 134, 135, 139, 140, 141], "75": [0, 7, 8, 13, 17, 19, 26, 31, 37, 44, 49, 55, 65, 70, 71, 82, 91, 92, 111, 115, 121, 122, 123, 134, 139, 147, 148], "983870205310": [], "time": [3, 7, 8, 10, 15, 16, 17, 18, 19, 23, 24, 25, 27, 29, 31, 36, 41, 43, 44, 46, 49, 50, 55, 56, 57, 61, 62, 65, 67, 68, 69, 70, 71, 75, 77, 79, 81, 82, 86, 89, 92, 94, 99, 100, 102, 104, 111, 113, 114, 115, 116, 124, 134, 135, 137, 139, 141, 142, 145, 147, 148], "gradient": [3, 19, 20, 31, 36, 41, 42, 44, 46, 47, 49, 53, 54, 59, 61, 62, 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70, 73, 75, 81, 82, 83, 84, 90, 91, 92, 93, 99, 111, 113, 114, 115, 116, 120, 121, 122, 127, 134, 138, 139, 141], "state": [3, 5, 6, 7, 11, 12, 14, 15, 17, 18, 19, 20, 22, 23, 24, 25, 26, 29, 32, 34, 39, 41, 42, 45, 46, 48, 52, 56, 62, 63, 64, 68, 69, 70, 71, 73, 76, 77, 81, 82, 83, 84, 85, 86, 89, 90, 93, 94, 95, 96, 97, 99, 102, 104, 106, 108, 109, 111, 112, 114, 115, 116, 119, 120, 121, 122, 123, 127, 132, 133, 134, 138, 140, 141, 142, 149], "inform": [0, 10, 13, 19, 23, 31, 44, 49, 55, 56, 60, 65, 69, 77, 83, 91, 111, 114, 115, 116, 132, 133, 134, 135, 136, 139], "charg": [0, 4, 8, 10, 18, 19, 23, 24, 29, 31, 33, 35, 37, 38, 44, 49, 55, 57, 58, 62, 65, 75, 76, 79, 83, 95, 111, 116, 119, 132, 134, 135, 139, 141, 144], "multipl": [0, 3, 19, 31, 40, 43, 44, 49, 55, 65, 66, 70, 82, 86, 89, 92, 104, 111, 115, 116, 127, 134, 135, 139], "magnet": [8, 19, 29, 31, 43, 49, 55, 65, 69, 71, 76, 77, 81, 83, 89, 90, 93, 102, 111, 113, 116, 134, 139], "m_": [3, 15, 18, 19, 23, 29, 31, 46, 49, 55, 61, 65, 67, 73, 83, 111, 116, 134, 139, 141], "No": [19, 22, 31, 32, 34, 39, 49, 55, 56, 65, 82, 92, 111, 113, 115, 116, 124, 134, 139], "occup": [3, 7, 9, 19, 22, 27, 31, 49, 55, 65, 70, 82, 92, 111, 113, 115, 116, 134, 136, 139, 141], "000": [2, 3, 19, 22, 31, 49, 55, 56, 65, 73, 82, 92, 111, 113, 115, 116, 121, 134, 139, 141], "20": [0, 12, 13, 19, 26, 31, 32, 34, 39, 41, 44, 49, 55, 56, 58, 60, 62, 65, 67, 81, 82, 92, 96, 111, 113, 115, 116, 121, 122, 123, 134, 135, 136, 139, 147], "56128": [], "1s": [0, 3, 7, 16, 17, 19, 22, 24, 31, 36, 49, 55, 62, 64, 65, 70, 82, 92, 111, 115, 116, 133, 134, 135, 136, 137, 139, 148], "35434": [], "21": [0, 13, 19, 20, 29, 41, 49, 55, 56, 58, 62, 65, 66, 67, 81, 82, 84, 91, 92, 111, 113, 115, 116, 123, 127, 134, 135, 139, 140, 141, 147], "47": [19, 24, 62, 71, 81, 82, 89, 92, 111, 113, 115, 116, 123, 134, 147], "48": [0, 19, 31, 71, 76, 82, 91, 92, 111, 113, 115, 116, 134, 147], "70774": [], "1p": [0, 19, 22, 31, 49, 55, 65, 82, 92, 111, 113, 115, 116, 134, 139], "51": [19, 22, 55, 62, 76, 82, 92, 111, 113, 115, 134, 147], "27": [0, 13, 19, 22, 31, 55, 56, 58, 65, 70, 76, 82, 92, 93, 96, 97, 104, 106, 111, 113, 115, 116, 134, 135, 136, 139, 141, 142, 147], "26": [3, 13, 19, 23, 24, 31, 55, 56, 58, 62, 79, 82, 83, 91, 92, 104, 111, 113, 116, 134, 135, 147], "56024": [], "18": [0, 7, 13, 19, 22, 23, 25, 31, 32, 34, 39, 49, 55, 56, 58, 62, 67, 71, 79, 81, 82, 83, 92, 104, 106, 111, 113, 115, 116, 120, 122, 134, 139, 141, 147], "31": [0, 3, 13, 19, 24, 31, 55, 56, 58, 62, 71, 81, 82, 91, 92, 111, 115, 122, 134, 139, 141, 147], "55": [19, 62, 82, 90, 91, 92, 111, 115, 116, 134, 147], "40": [0, 3, 4, 8, 19, 22, 44, 56, 58, 60, 65, 70, 71, 78, 79, 82, 83, 89, 90, 91, 92, 111, 113, 115, 116, 123, 134, 139, 141, 147], "50122": [], "1p0": [19, 22, 31, 49, 55, 65, 82, 92, 111, 113, 115, 116, 134, 139], "64": [19, 55, 58, 60, 82, 91, 92, 111, 115, 116, 134, 135, 147], "2p0": [19, 22, 31, 82, 92, 111, 113, 115, 116, 134, 139], "20280": [], 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127, 130, 133, 134, 135, 136, 137, 139, 140, 141, 148], "sum_i": [3, 15, 18, 19, 27, 28, 38, 43, 49, 65, 75, 79, 82, 83, 102, 135], "denot": [3, 10, 23, 24, 27, 31, 42, 43, 56, 61, 67, 75, 77, 78, 93, 104, 141], "express": [3, 6, 8, 13, 14, 18, 19, 20, 22, 23, 24, 26, 28, 29, 31, 36, 41, 42, 43, 44, 52, 57, 65, 66, 68, 71, 75, 77, 79, 81, 83, 90, 91, 99, 100, 102, 108, 115, 130, 141], "recast": 3, "equival": [3, 8, 10, 19, 31, 34, 36, 39, 43, 46, 67, 83, 91, 111, 113, 132, 134, 141], "eigenvalu": [3, 13, 14, 42, 43, 49, 56, 59, 60, 61, 65, 67, 82, 90, 93, 96, 97, 104, 106, 113, 115, 121, 123, 135, 139, 142, 144], "possibl": [3, 4, 5, 8, 10, 15, 20, 27, 31, 36, 41, 44, 47, 50, 52, 55, 65, 67, 68, 78, 83, 90, 100, 102, 114, 115, 119, 124, 135, 139, 141, 148], "correspond": [3, 7, 13, 16, 19, 20, 25, 27, 31, 36, 37, 42, 43, 44, 46, 49, 52, 56, 57, 61, 62, 64, 65, 66, 67, 68, 69, 70, 71, 79, 81, 82, 83, 84, 89, 91, 92, 99, 102, 104, 106, 111, 113, 115, 121, 124, 127, 130, 133, 140, 144, 147], "lowest": [3, 14, 17, 19, 29, 31, 67, 70, 82, 83, 84, 91, 93, 104, 106, 113, 115, 116, 133, 135, 136, 144], "principl": [3, 5, 13, 15, 62, 67, 70, 90, 92, 102, 104, 113, 115, 124, 138], "infinit": [3, 14, 15, 43], "choos": [3, 12, 25, 41, 43, 75, 77, 135, 136, 141], "ideal": [3, 92, 141], "expans": [3, 19, 24, 31, 36, 44, 46, 49, 52, 65, 67, 68, 70, 71, 77, 79, 82, 83, 89, 90, 91, 92, 102, 111, 115], "quickli": [3, 44], "compact": [3, 14, 67, 86, 116, 132, 134, 144], "easili": [3, 25, 43, 44, 49, 52, 67, 97, 111, 133, 135], "manipul": [3, 19, 27, 58, 148], "effici": [3, 20, 31, 41, 43, 44, 46, 62, 81, 83, 94], "unfortun": [3, 66], "criteria": [3, 18, 52, 55], "oppos": [3, 44], "explicitli": [3, 16, 18, 20, 38, 43, 71, 83, 89, 104, 134, 135], "gaussian": [3, 43, 65, 121, 122, 123, 147], "nuclei": [3, 4, 23, 29, 34, 37, 38, 44, 52, 135, 141], "interelectron": 3, "veri": [3, 4, 6, 8, 17, 19, 20, 31, 41, 42, 43, 44, 49, 50, 55, 56, 58, 64, 65, 67, 77, 81, 83, 90, 92, 102, 104, 111, 113, 114, 119, 130, 132, 133, 134, 135, 140], "difficult": [3, 15, 43, 44, 52, 134], "coupl": [3, 14, 19, 25, 42, 43, 44, 46, 47, 52, 57, 62, 67, 73, 76, 90, 93, 94, 97, 102, 108, 119, 132, 135, 140, 141], "explicit": [3, 4, 13, 19, 20, 27, 43, 46, 63, 65, 66, 68, 70, 78, 83, 94, 104, 111, 133, 134, 135, 139], "product": [3, 4, 10, 23, 24, 26, 31, 57, 75, 77, 83, 84, 90, 91, 93, 127, 136], "sinc": [3, 5, 6, 10, 14, 16, 18, 19, 23, 25, 32, 43, 46, 52, 55, 57, 60, 61, 66, 67, 69, 71, 77, 78, 79, 82, 84, 89, 92, 111, 113, 115, 124, 135, 144], "antisymmetr": [3, 75], "antisymmetris": 3, "version": [3, 13, 17, 40, 43, 52, 133, 136, 139], "determin": [3, 4, 6, 7, 8, 10, 11, 13, 14, 15, 17, 18, 19, 20, 22, 25, 26, 31, 32, 33, 34, 36, 37, 38, 39, 41, 42, 43, 44, 46, 49, 52, 53, 54, 55, 56, 57, 60, 61, 62, 65, 67, 68, 70, 71, 75, 77, 78, 81, 82, 83, 89, 91, 92, 93, 96, 99, 102, 104, 111, 112, 113, 115, 119, 121, 123, 135, 140, 141, 144, 147], "sd": [3, 31, 66, 67], "repres": [0, 3, 7, 11, 18, 24, 26, 29, 31, 34, 39, 43, 44, 50, 52, 60, 61, 65, 67, 68, 77, 83, 91, 93, 113, 114, 134, 135, 139, 144], "result": [3, 4, 6, 7, 10, 11, 12, 14, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 29, 31, 32, 33, 34, 37, 39, 40, 41, 42, 43, 44, 49, 52, 58, 64, 66, 67, 69, 70, 71, 73, 79, 82, 83, 84, 89, 90, 91, 92, 93, 104, 106, 111, 113, 114, 115, 116, 117, 119, 124, 127, 128, 130, 133, 134, 135, 137, 138, 140, 144, 147, 148], "constitut": [3, 81, 121], "code": [3, 19, 31, 41, 43, 49, 55, 82, 83, 92, 96, 113, 138], "csf": 3, "fix": [3, 4, 19, 23, 43, 44, 52, 69, 77, 82, 84, 91, 99, 115], "attract": [3, 5, 8, 15, 19, 23, 37, 44, 64, 134, 135], "eigenfunct": [3, 14, 24, 29, 91, 113], "adapt": [3, 29, 36, 64, 68, 137], "less": [3, 7, 13, 17, 19, 61, 71, 78, 96, 99, 119, 140], "numer": [3, 7, 13, 17, 20, 41, 45, 47, 49, 52, 57, 61, 62, 68, 77, 79, 81, 121, 123, 141], "than": [0, 3, 4, 7, 10, 19, 20, 23, 25, 28, 31, 37, 40, 41, 43, 44, 46, 49, 57, 60, 67, 70, 75, 77, 79, 81, 82, 83, 89, 92, 96, 99, 111, 113, 114, 115, 120, 130, 134, 135, 140, 144], "standpoint": 3, "howev": [3, 6, 15, 16, 17, 19, 20, 22, 23, 31, 42, 43, 46, 52, 57, 67, 70, 79, 81, 83, 89, 90, 91, 92, 93, 94, 102, 108, 111, 113, 115, 119, 134, 135, 139, 140, 141], "allow": [3, 5, 15, 19, 36, 39, 41, 42, 44, 49, 55, 61, 63, 64, 65, 71, 81, 83, 84, 90, 91, 93, 113, 132, 139, 140, 145], "outweigh": 3, "benefit": [3, 41], "slightli": [3, 19, 60, 102, 113, 140], "both": [3, 4, 8, 13, 16, 18, 19, 20, 22, 26, 27, 29, 31, 36, 41, 43, 44, 46, 52, 56, 64, 65, 67, 69, 70, 71, 73, 79, 82, 83, 84, 86, 102, 104, 111, 116, 121, 122, 123, 124, 127, 132, 134, 135, 139, 140, 143, 147], "match": [3, 20, 31, 49, 92, 113, 120], "lexic": 3, "revers": [3, 10, 19, 76, 83, 84, 86], "beyond": [3, 19, 31, 41, 50, 62, 134, 135, 140], "scope": [3, 19, 134, 140], "fortun": [3, 15, 66], "_2": [3, 4, 8, 10, 15, 23, 26, 28, 36, 61, 111, 113, 114, 123, 127, 133, 134, 135, 137, 141, 144], "triplet": [3, 29, 65, 113, 114, 127, 139], "unrestrict": 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124, 127, 128, 130, 131, 133, 134, 135, 142, 144, 145, 147, 150], "fci": [3, 4, 8, 19, 20, 31, 70, 92, 111], "Then": [3, 20, 31, 60, 115], "ciexpans": [3, 19, 31, 70], "necessari": [3, 44, 65, 67, 77, 81, 94, 115, 119, 123, 140], "handl": [3, 42], "1200": [3, 44, 62, 147], "alreadi": [3, 19, 20, 27, 41, 46, 57, 92, 122, 134, 139, 147], "fairli": [3, 92], "purpos": [3, 20, 42, 43, 51, 65, 134], "exclud": [3, 44, 124], "freez": [3, 55, 117, 134], "n_frozen": [3, 31, 70], "120": [3, 19, 55, 58, 62, 91, 123, 144, 147], "themselv": [3, 4, 43, 44, 108], "easiest": [3, 124], "detlist": 3, "python": [3, 12, 17, 31, 40, 41, 62, 86, 145, 147], "impli": [3, 10, 15, 20, 27, 83, 84, 102, 108, 141], "predefin": [3, 69], "By": [3, 10, 19, 20, 43, 46, 60, 65, 66, 68, 75, 83, 86, 113, 134, 135, 139], "directli": [3, 16, 19, 20, 31, 32, 42, 67, 70, 104, 113, 130, 135, 139, 150], "represent": [3, 7, 10, 18, 35, 43, 60, 61, 62, 63, 64, 65, 68, 73, 86, 90, 93, 106, 124, 139], "charact": [3, 18, 22, 24, 36, 41, 82, 93, 96, 139, 144], "doubli": [3, 4, 7, 13, 19, 22, 23, 31, 64, 67, 82, 111, 113, 119, 134, 140], "list": [3, 4, 10, 22, 26, 27, 31, 40, 41, 49, 62, 67, 70, 76, 83, 92, 113, 115, 119, 131, 134, 135, 140], "det": [3, 18, 28, 31], "determinant_list": [3, 31], "occ_alpha": [3, 31], "occ_beta": [3, 31], "222aa0": [3, 22], "22a2a0": 3, "2a22a0": 3, "a222a0": 3, "22aa20": 3, "2a2a20": 3, "a22a20": 3, "2aa220": 3, "a2a220": 3, "aa2220": [3, 22], "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, 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86, 90, 91, 99, 102, 104, 116, 141], "147": [3, 19, 147], "72339194": 3, "49488796": 3, "48991742": 3, "39178263": 3, "31022148": 3, "27297821": 3, "14365547": 3, "08916312": 3, "08242927": 3, "07852818": 3, "05836503": 3, "00699461": 3, "146": [3, 19, 67, 116], "99905665": 3, "97927131": 3, "95353201": 3, "9354175": 3, "93382892": 3, "88967934": 3, "88480791": 3, "83509186": 3, "82598782": 3, "75346539": 3, "75077715": 3, "74829521": 3, "74125314": 3, "71397134": 3, "70255217": 3, "64273756": 3, "6366741": 3, "56810118": 3, "53923066": 3, "48989258": 3, "48113701": 3, "47615159": 3, "43900556": 3, "43155944": 3, "41314138": 3, "40393925": 3, "37524854": 3, "34672641": 3, "33446114": 3, "27975068": 3, "2749686": 3, "26378644": 3, "22065448": 3, "21747518": 3, "20946767": 3, "19236321": 3, "17110856": 3, "16624582": 3, "13162568": 3, "10690359": 3, "0604229": 3, "05944823": 3, "05247853": 3, "04847397": 3, "97547061": 3, "89703574": 3, "89485308": 3, "89424117": 3, "88770488": 3, 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43, 83, 86, 91, 94, 96, 104], "term": [3, 6, 7, 8, 14, 15, 18, 20, 22, 23, 24, 25, 29, 31, 37, 41, 42, 43, 46, 49, 50, 52, 56, 57, 65, 66, 67, 68, 69, 73, 75, 81, 82, 83, 91, 102, 104, 132, 133, 134, 140], "formul": [3, 11, 14, 18, 19, 41, 62, 68, 95, 135, 140, 144], "singli": [3, 14, 19, 22, 31, 67, 70, 113, 116, 134], "compar": [3, 4, 5, 14, 17, 18, 19, 20, 25, 31, 32, 36, 39, 43, 46, 49, 56, 58, 65, 67, 68, 71, 78, 82, 83, 84, 86, 90, 97, 102, 104, 115, 117, 119, 120, 123, 127, 133, 134, 135, 137, 138, 139, 140, 142, 144], "easi": [3, 19, 20, 41, 42, 43, 44, 70, 96, 135], "deriv": [3, 4, 7, 18, 19, 20, 29, 31, 36, 42, 43, 45, 46, 47, 49, 52, 56, 57, 61, 62, 63, 68, 71, 75, 79, 81, 82, 83, 89, 90, 91, 99, 102, 121, 123, 133, 141, 149], "standard": [3, 4, 8, 17, 18, 19, 20, 24, 41, 52, 66, 70, 81, 83, 90, 92, 99, 111, 132, 134, 135, 140, 141], "quantiz": [3, 9, 31, 67, 70], "reconcil": 3, "Being": 3, "those": [3, 6, 17, 19, 23, 40, 41, 42, 43, 44, 45, 64, 67, 70, 75, 77, 82, 83, 84, 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117, 121, 122, 123, 127, 128, 130, 132, 133, 135, 136, 139, 142, 144, 145, 147, 148], "psi_": [3, 10, 14, 18, 19, 23, 24, 25, 26, 27, 28, 29, 75, 91, 113], "sum_k": [3, 15, 23, 43, 77], "c_k": 3, "k": [3, 4, 7, 13, 14, 15, 16, 23, 25, 27, 29, 31, 37, 43, 44, 55, 57, 60, 61, 62, 64, 65, 66, 67, 76, 77, 79, 81, 90, 91, 97, 111, 115, 116, 121, 123, 132, 133, 134, 135, 139, 140, 141, 142, 144], "energi": [3, 7, 9, 11, 12, 13, 15, 18, 19, 22, 23, 29, 33, 41, 42, 44, 45, 46, 47, 48, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 64, 65, 66, 68, 70, 71, 73, 79, 81, 82, 83, 84, 89, 90, 91, 92, 93, 95, 96, 97, 99, 102, 106, 108, 111, 113, 114, 115, 116, 117, 120, 121, 125, 128, 132, 133, 134, 135, 136, 137, 140, 141, 142, 144, 147], "e_": [3, 4, 7, 8, 14, 17, 18, 20, 25, 33, 37, 38, 43, 44, 46, 77, 83, 91, 134, 141], "choic": [3, 13, 17, 19, 25, 32, 36, 41, 44, 56, 73, 79, 119, 124], "exact": [0, 3, 4, 7, 11, 18, 19, 20, 25, 29, 43, 62, 70, 79, 91, 92, 96, 99, 109, 134, 140], "There": [3, 5, 10, 13, 27, 34, 43, 56, 70, 84, 86, 113, 115, 135], "redund": [3, 42, 56, 62, 82], "constant": [3, 15, 36, 44, 47, 52, 56, 68, 71, 81, 83, 90, 91, 121, 123, 134, 135, 141, 147], "doe": [3, 4, 10, 13, 15, 19, 20, 28, 40, 44, 52, 56, 60, 67, 69, 70, 79, 81, 84, 89, 90, 112, 113, 117, 119, 122, 133, 134, 135, 137, 139, 140, 144], "thu": [3, 14, 19, 20, 26, 27, 31, 37, 38, 40, 43, 44, 50, 57, 61, 64, 67, 68, 70, 71, 77, 78, 81, 82, 83, 84, 89, 92, 93, 104, 111, 113, 114, 115, 119, 121, 124, 130, 132, 133, 134, 135, 138, 139, 140, 144, 148], "normal": [3, 20, 24, 25, 29, 31, 36, 41, 43, 44, 47, 49, 57, 61, 81, 102, 104, 121, 122, 123, 135, 142], "lagrangian": [3, 13, 15, 32, 34, 36, 43, 57, 62], "epsilon": [3, 13, 31, 37, 44, 81, 90, 91], "obtain": [0, 3, 4, 6, 7, 12, 15, 17, 19, 22, 23, 25, 27, 31, 32, 34, 36, 37, 39, 41, 42, 43, 46, 47, 48, 49, 52, 56, 60, 61, 64, 65, 67, 68, 69, 70, 71, 73, 75, 77, 78, 81, 83, 85, 86, 90, 91, 92, 95, 97, 102, 104, 106, 108, 109, 113, 114, 115, 116, 121, 124, 127, 130, 133, 134, 135, 136, 137, 139, 140, 141, 148], "sum_i": [3, 15, 18, 19, 27, 28, 38, 43, 49, 65, 75, 79, 82, 83, 102, 135], "denot": [3, 10, 23, 24, 27, 31, 42, 43, 56, 61, 67, 75, 77, 78, 93, 104, 141], "express": [3, 6, 8, 13, 14, 18, 19, 20, 22, 23, 24, 26, 28, 29, 31, 36, 41, 42, 43, 44, 52, 57, 65, 66, 68, 71, 75, 77, 79, 81, 83, 90, 91, 99, 100, 102, 108, 115, 130, 141], "recast": 3, "equival": [3, 8, 10, 19, 31, 34, 36, 39, 43, 46, 67, 83, 91, 111, 113, 132, 134, 141], "eigenvalu": [3, 13, 14, 42, 43, 49, 56, 59, 60, 61, 65, 67, 82, 90, 93, 96, 97, 104, 106, 113, 115, 121, 123, 135, 139, 142, 144], "possibl": [3, 4, 5, 8, 10, 15, 20, 27, 31, 36, 41, 44, 47, 50, 52, 55, 65, 67, 68, 78, 83, 90, 100, 102, 114, 115, 119, 124, 135, 139, 141, 148], "correspond": [3, 7, 13, 16, 19, 20, 25, 27, 31, 36, 37, 42, 43, 44, 46, 49, 52, 56, 57, 61, 62, 64, 65, 66, 67, 68, 69, 70, 71, 79, 81, 82, 83, 84, 89, 91, 92, 99, 102, 104, 106, 111, 113, 115, 121, 124, 127, 130, 133, 140, 144, 147], "lowest": [3, 14, 17, 19, 29, 31, 67, 70, 82, 83, 84, 91, 93, 104, 106, 113, 115, 116, 133, 135, 136, 144], "principl": [3, 5, 13, 15, 62, 67, 70, 90, 92, 102, 104, 113, 115, 124, 138], "infinit": [3, 14, 15, 43], "choos": [3, 12, 25, 41, 43, 75, 77, 135, 136, 141], "ideal": [3, 92, 141], "expans": [3, 19, 24, 31, 36, 44, 46, 49, 52, 65, 67, 68, 70, 71, 77, 79, 82, 83, 89, 90, 91, 92, 102, 111, 115], "quickli": [3, 44], "compact": [3, 14, 67, 86, 116, 132, 134, 144], "easili": [3, 25, 43, 44, 49, 52, 67, 97, 111, 133, 135], "manipul": [3, 19, 27, 58, 148], "effici": [3, 20, 31, 41, 43, 44, 46, 62, 81, 83, 94], "unfortun": [3, 66], "criteria": [3, 18, 52, 55], "oppos": [3, 44], "explicitli": [3, 16, 18, 20, 38, 43, 71, 83, 89, 104, 134, 135], "gaussian": [3, 43, 65, 121, 122, 123, 147], "nuclei": [3, 4, 23, 29, 34, 37, 38, 44, 52, 135, 141], "interelectron": 3, "veri": [3, 4, 6, 8, 17, 19, 20, 31, 41, 42, 43, 44, 49, 50, 55, 56, 58, 64, 65, 67, 77, 81, 83, 90, 92, 102, 104, 111, 113, 114, 119, 130, 132, 133, 134, 135, 140], "difficult": [3, 15, 43, 44, 52, 134], "coupl": [3, 14, 19, 25, 42, 43, 44, 46, 47, 52, 57, 62, 67, 73, 76, 90, 93, 94, 97, 102, 108, 119, 132, 135, 140, 141], "explicit": [3, 4, 13, 19, 20, 27, 43, 46, 63, 65, 66, 68, 70, 78, 83, 94, 104, 111, 133, 134, 135, 139], "product": [3, 4, 10, 23, 24, 26, 31, 57, 75, 77, 83, 84, 90, 91, 93, 127, 136], "sinc": [3, 5, 6, 10, 14, 16, 18, 19, 23, 25, 32, 43, 46, 52, 55, 57, 60, 61, 66, 67, 69, 71, 77, 78, 79, 82, 84, 89, 92, 111, 113, 115, 124, 135, 144], "antisymmetr": [3, 75], "antisymmetris": 3, "version": [3, 13, 17, 40, 43, 52, 133, 136, 139], "determin": [3, 4, 6, 7, 8, 10, 11, 13, 14, 15, 17, 18, 19, 20, 22, 25, 26, 31, 32, 33, 34, 36, 37, 38, 39, 41, 42, 43, 44, 46, 49, 52, 53, 54, 55, 56, 57, 60, 61, 62, 65, 67, 68, 70, 71, 75, 77, 78, 81, 82, 83, 89, 91, 92, 93, 96, 99, 102, 104, 111, 112, 113, 115, 119, 121, 123, 135, 140, 141, 144, 147], "sd": [3, 31, 66, 67], "repres": [0, 3, 7, 11, 18, 24, 26, 29, 31, 34, 39, 43, 44, 50, 52, 60, 61, 65, 67, 68, 77, 83, 91, 93, 113, 114, 134, 135, 139, 144], "result": [3, 4, 6, 7, 10, 11, 12, 14, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 29, 31, 32, 33, 34, 37, 39, 40, 41, 42, 43, 44, 49, 52, 58, 64, 66, 67, 69, 70, 71, 73, 79, 82, 83, 84, 89, 90, 91, 92, 93, 104, 106, 111, 113, 114, 115, 116, 117, 119, 124, 127, 128, 130, 133, 134, 135, 137, 138, 140, 144, 147, 148], "constitut": [3, 81, 121], "code": [3, 19, 31, 41, 43, 49, 55, 82, 83, 92, 96, 113, 138], "csf": 3, "fix": [3, 4, 19, 23, 43, 44, 52, 69, 77, 82, 84, 91, 99, 115], "attract": [3, 5, 8, 15, 19, 23, 37, 44, 64, 134, 135], "eigenfunct": [3, 14, 24, 29, 91, 113], "adapt": [3, 29, 36, 64, 68, 137], "less": [3, 7, 13, 17, 19, 61, 71, 78, 96, 99, 119, 140], "numer": [3, 7, 13, 17, 20, 41, 45, 47, 49, 52, 57, 61, 62, 68, 77, 79, 81, 121, 123, 141], "than": [0, 3, 4, 7, 10, 19, 20, 23, 25, 28, 31, 37, 40, 41, 43, 44, 46, 49, 57, 60, 67, 70, 75, 77, 79, 81, 82, 83, 89, 92, 96, 99, 111, 113, 114, 115, 120, 130, 134, 135, 140, 144], "standpoint": 3, "howev": [3, 6, 15, 16, 17, 19, 20, 22, 23, 31, 42, 43, 46, 52, 57, 67, 70, 79, 81, 83, 89, 90, 91, 92, 93, 94, 102, 108, 111, 113, 115, 119, 134, 135, 139, 140, 141], "allow": [3, 5, 15, 19, 36, 39, 41, 42, 44, 49, 55, 61, 63, 64, 65, 71, 81, 83, 84, 90, 91, 93, 113, 132, 139, 140, 145], "outweigh": 3, "benefit": [3, 41], "slightli": [3, 19, 60, 102, 113, 140], "both": [3, 4, 8, 13, 16, 18, 19, 20, 22, 26, 27, 29, 31, 36, 41, 43, 44, 46, 52, 56, 64, 65, 67, 69, 70, 71, 73, 79, 82, 83, 84, 86, 102, 104, 111, 116, 121, 122, 123, 124, 127, 132, 134, 135, 139, 140, 143, 147], "match": [3, 20, 31, 49, 92, 113, 120], "lexic": 3, "revers": [3, 10, 19, 76, 83, 84, 86], "beyond": [3, 19, 31, 41, 50, 62, 134, 135, 140], "scope": [3, 19, 134, 140], "fortun": [3, 15, 66], "_2": [3, 4, 8, 10, 15, 23, 26, 28, 36, 61, 111, 113, 114, 123, 127, 133, 134, 135, 137, 141, 144], "triplet": [3, 29, 65, 113, 114, 127, 139], "unrestrict": 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124, 127, 128, 130, 131, 133, 134, 135, 142, 144, 145, 147, 150], "fci": [3, 4, 8, 19, 20, 31, 70, 92, 111], "Then": [3, 20, 31, 60, 115], "ciexpans": [3, 19, 31, 70], "necessari": [3, 44, 65, 67, 77, 81, 94, 115, 119, 123, 140], "handl": [3, 42], "1200": [3, 44, 62, 147], "alreadi": [3, 19, 20, 27, 41, 46, 57, 92, 122, 134, 139, 147], "fairli": [3, 92], "purpos": [3, 20, 42, 43, 51, 65, 134], "exclud": [3, 44, 124], "freez": [3, 55, 117, 134], "n_frozen": [3, 31, 70], "120": [3, 19, 55, 58, 62, 91, 123, 144, 147], "themselv": [3, 4, 43, 44, 108], "easiest": [3, 124], "detlist": 3, "python": [3, 12, 17, 31, 40, 41, 62, 86, 145, 147], "impli": [3, 10, 15, 20, 27, 83, 84, 102, 108, 141], "predefin": [3, 69], "By": [3, 10, 19, 20, 43, 46, 60, 65, 66, 68, 75, 83, 86, 113, 134, 135, 139], "directli": [3, 16, 19, 20, 31, 32, 42, 67, 70, 104, 113, 130, 135, 139, 150], "represent": [3, 7, 10, 18, 35, 43, 60, 61, 62, 63, 64, 65, 68, 73, 86, 90, 93, 106, 124, 139], "charact": [3, 18, 22, 24, 36, 41, 82, 93, 96, 139, 144], "doubli": [3, 4, 7, 13, 19, 22, 23, 31, 64, 67, 82, 111, 113, 119, 134, 140], "list": [3, 4, 10, 22, 26, 27, 31, 40, 41, 49, 62, 67, 70, 76, 83, 92, 113, 115, 119, 131, 134, 135, 140], "det": [3, 18, 28, 31], "determinant_list": [3, 31], "occ_alpha": [3, 31], "occ_beta": [3, 31], "222aa0": [3, 22], "22a2a0": 3, "2a22a0": 3, "a222a0": 3, "22aa20": 3, "2a2a20": 3, "a22a20": 3, "2aa220": 3, "a2a220": 3, "aa2220": [3, 22], "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, 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90, 91, 99, 102, 104, 116, 141], "147": [3, 19, 147], "72339194": 3, "49488796": 3, "48991742": 3, "39178263": 3, "31022148": 3, "27297821": 3, "14365547": 3, "08916312": 3, "08242927": 3, "07852818": 3, "05836503": 3, "00699461": 3, "146": [3, 19, 67, 116], "99905665": 3, "97927131": 3, "95353201": 3, "9354175": 3, "93382892": 3, "88967934": 3, "88480791": 3, "83509186": 3, "82598782": 3, "75346539": 3, "75077715": 3, "74829521": 3, "74125314": 3, "71397134": 3, "70255217": 3, "64273756": 3, "6366741": 3, "56810118": 3, "53923066": 3, "48989258": 3, "48113701": 3, "47615159": 3, "43900556": 3, "43155944": 3, "41314138": 3, "40393925": 3, "37524854": 3, "34672641": 3, "33446114": 3, "27975068": 3, "2749686": 3, "26378644": 3, "22065448": 3, "21747518": 3, "20946767": 3, "19236321": 3, "17110856": 3, "16624582": 3, "13162568": 3, "10690359": 3, "0604229": 3, "05944823": 3, "05247853": 3, "04847397": 3, "97547061": 3, "89703574": 3, "89485308": 3, "89424117": 3, "88770488": 3, 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