Variable reaction coordinate transition state theory (VRC‐TST) calculations

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parameter	default	description
vrc_tst_scan	{}	A dictionary describing the rections to be considered for VRC-TST. The keys are the chemids of the wells for which scans to be made, and the value is a list. Each element of the list is the name of the reaction. E.g., "vrc_tst_scan": {"1022904475485954882032": ["1022904475485954882032_hom_sci_3_14", "1022904475485954882032_hom_sci_5_6"]}.
vrc_tst_scan_method	"ub3lyp"	Level of theory for optimizing the separated fragments and the geometries along the scan coordinate.
vrc_tst_scan_basis	"6-31+G(d)"	Basis set for optimizing the separated fragments and the geometries along the scan coordinate.
vrc_tst_active_space	"minimal"	Active space for CAS calculation, can be "minimal", '"automatic"' or the user can provide a list of two values, the number of active electrons and orbitals, respectively.
vrc_tst_scan_points	[[2.5, 20.0, 0.2]]	List of distances in units of Angstrom for the scan. Distances can be provided as an explicit flat list, or as a nested list, where each element defines the start, end, and stepsize. If more than one elements are present in the nested list, their union is used.
vrc_tst_scan_molpro_key	[]	The list of keys to read the Molpro results.
vrc_tst_scan_molpro_tpl	""	Molpro template for the correction potential.
vrc_tst_scan_deviation	100.0	RMSD value to prevent too sudden reorientation along scanned bond.
rotdPy_inputs	None	Creates the RotdPy inputs for barrierless reactions. The argument must be a dictionary. Key: Chemid of the KinBot well. Value: List containing two strings. The first string is the name of a reaction instance (or TS name), while the second is the name of the bimolecular product (as found in the KinBot summary file).
rotdPy_mem	300	Amount (Mb) of memory to use in rotdPy for each job during the sampling.
rotdpy_dist	[2.2,2.4,...12.8, 13.0, 13.5, ...,15.5, 16.0]	List of distances used for the VRC TST surfaces in rotdPy.
pp_oriented	[1.5, 6]	Bracket of distances (Angstrom) for which to use the internal pp_oriented procedure. Geometric placement of pivot points is automatic and depends on the valence of the reactive atoms.
pp_length	{"H": [0.1], "O": [0.1], "N": [0.1], "C":[0.1]}	Distances (in Bohr) between the pivot point and the atom used to define the reaction coordinate during the pp_oriented procedure.
pp_on_atom	[5.0, 12.0]	Bracket of distances (Angstrom) for which to use the internal pp_on_atom procedure. Should overlap with pp_oriented distances.
pp_on_COM	10.0	Minimum distance (in Angstrom) from which to place a single pivot point on the center of mass of each fragment. Should overlap with pp_on_atom distances.

While KinBot is fully restartable, some parameters cannot be changed upon restart without compromising the calculations. These are marked with an asterisk (*).