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parameter	default	description
reaction_search	1	1: search for reactions, 0: do not.
families	["all"]	List of the reaction types to be used in the reaction search. If ‘all’ is put in the list, all of the families are used. Otherwise it is possible to choose any number from the list underneath this section. Additionally, it is possible to supply 'combinatorial' which searches for reactions in a combinatorial fashion. This leads to a very large number of reaction searches.
bimol_families	["all"]	List of the reaction types to use in the reaction search if the initial species is a bimolecular reaction. If ‘all’ is put in the list, all of the families are used. Otherwise it is possible to choose any number from the list underneath this section. Additionally, it is possible to supply 'combinatorial' which searches for reactions in a combinatorial fashion. This leads to a very large number of reaction searches..
skip_families	["none"]	List of reaction families to skip during a kinbot run.
skip_chemids	["none"]	List of chemids to skip KinBot runs of during PES calculations. If 'none' is put in the list then all of the chemids generated during a PES calculation for KinBot runs will be submitted. Skipped chemids should be entered as strings, e.g., ["842282702691721350181", "842282832261801180571"].
keep_chemids	["none"]	List of chemids to keep and run KinBot for during PES calculations. If 'none' is put in the list then all of the chemids generated during a PES calculation for KinBot runs will be submitted. The selected chemids should be entered as strings, e.g., ["842282702691721350181", "842282832261801180571"]. This mode of calculations is meaningful and useful when an L1 PES is completed, but it is desired to run further calculations on a subset of these wells only.
variational	0	Whether to perform variational calculations for the homolytic scissions.
barrierless_saddle	{}	Only break specific bonds in the homolytic search. This is a dictionary written as {chemid1: [[atom1, atom2], [atom3, atom4], ...], [chemid2: [..]]}
barrierless_saddle_start *	2.0	Starting distance for barrierless_saddle search.
barrierless_saddle_step *	0.2	Step size for barrierless_saddle search.
homolytic_bonds	{}	For species sp include homolytic scission between atoms a and b (zero-indexed), the syntax is {"chemid of sp": a, b}. Several species and several bonds per species can be included.
specific_reaction	0	Search for specific reaction in which user defined bonds are broken or formed based on the 'break_bonds' and 'form_bonds' parameters below. Feature is in testing/development.
break_bonds	[]	Bond between atoms listed will be broken. (ex: [2,5] breaks the bond between atoms 2 and 5.) Atom numbering begins at index 0.
form_bonds	[]	Bond between atoms listed will be formed. (ex: [3,4] forms the bond between atoms 3 and 4.) Atom numbering begins at index 0.
barrier_threshold	none	Maximum electronic energy (i.e., no ZPE is included) in kcal mol-1 at L1 above which barriers are neglected and the search for products is terminated. One of barrier_threshold or barrier_threshold_L2 needs to be set.
barrier_threshold_L2	none	Maximum electronic energy (i.e., no ZPE is included) in kcal mol-1 at L2 above which barriers are neglected and the search for products is terminated. One of barrier_threshold or barrier_threshold_L2 needs to be set.
barrier_threshold_add	10.	Additional threshold allowance for L1 relative to L2 when barrier_threshold_L2 is set to avoid excluding channels due to L1 uncertainties.
hom_sci_threshold_add	5.0	Additional energy over barrier_threshold specific to barrierless reactions.
scan_step	30	Number of scan points for reaction families where no geometry template is given but rather the TS is searched for via scanning the energy as a function of the bond length of two atoms.
pes *	0	0: search only for the reactions of the starting well, 1: explore the full multiwell PES.
simultaneous_kinbot	5	Maximum number of simultaneous kinbot runs during a full pes search.
high_level	0	1: run high-level (L2) optimizations and frequency calculations, 0: the low-level (L1) results are used.
calc_aie	0	1: run calculations of ionic counterparts to compute Adiabatic Ionization energies, 0: Do not run them.

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