VRC TST

Variable reaction coordinate transition state theory (VRC-TST)

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"]}. Triggers the automatic calculation of a 1D correction.
vrc_tst_noscan	{}	Same as vrc_tst_scan except that it does not trigger the calculation of a 1D correction. Only optimize fragments at the sampling level and calculate the asymptotic energy before creating a rotdPy input.
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_scan_sella	0	1: optimize the scan points with Sella (Gaussian only) instead of Gaussian's own optimizer with a frozen scan coordinate.
vrc_tst_sample_method	"caspt2(2,2)"	Molpro method of the sampling level: used for the frozen-fragment points of the 1D correction and in the rotdPy input.
vrc_tst_sample_basis	"vdz"	Basis set of the sampling level.
vrc_tst_high_method	"caspt2(2,2)"	Molpro method for the relaxed points of the 1D correction.
vrc_tst_high_basis	"avtz"	Basis set for the relaxed points of the 1D correction.
vrc_tst_scan_reac_cent	{}	Reactive centers of a fragment set by hand, {"<fragment chemid>": [atom ids]}, added to the automatically detected ones (resonance-stabilized centers).
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	"MYENERGY"	Molpro variable that holds the energy in the scan outputs.
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.
vts_ang_dev	10	Maximum change (in degree) in inter-fragment angles and dihedrals across two points along the 1D correction.
rotdPy_mem	300	Amount (Mb) of memory to use in rotdPy for each job during the sampling.
rotdpy_dist	[3.0, 3.2, ..., 19.8]	List of distances (Å) used for the VRC-TST surfaces in rotdPy. Like vrc_tst_scan_points, it can also be given as a nested list of [start, end, step] ranges.
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.