Overview

Overview

KinBot is a code for physical chemists, who want to explore potential energy surfaces for chemical reactions, and cast the results in a format that enables the imminent calculation of the corresponding rate coefficients using master equation solvers. KinBot is mostly relevant to gas-phase chemistry for reactions appearing in combustion and atmospheric chemistry.

KinBot uses a combination of heuristics and optimizations. We currently support reactions of molecules that contain the following elements:

• C
• H
• O
• S
• N

KinBot supports the following reaction types:

• unimolecular dissociation
• unimolecular isomerization

KinBot iteratively changes the geometry of the reactant to obtain initial guesses for reactive saddle points defined by KinBot's reaction types, which are then optimized by a third-party quantum chemistry package. KinBot verifies the connectivity of the saddle points with the reactant and identifies the products through intrinsic reaction coordinate calculations. New calculations can be automatically spawned from the products to obtain complete potential energy surfaces.

The utilities of KinBot include

• conformer searches,
• projected frequency and hindered rotor calculations, and
• the automatic determination of the rotational symmetry numbers.

Input files for popular RRKM master equation codes are automatically built, enabling an automated workflow all the way to the calculation of pressure and temperature dependent rate coefficients.