AutoTST is a Python program that can perform automated Transition State Theory (TST) calculations to arrive at kinetic parameters for gas phase chemical reactions. AutoTST uses combinations of the Atomic Simulation Environment (ASE), the Reaction Mechanism Generator (RMG), and RDKit, to generate and edit 3D geometries for molecules and transition state geometries. These geometries are then optimized and characterized using Gaussian and the Slurm queueing system. The results are processed using Arkane (distributed with RMG), to generate temperature-dependent reaction kinetics expressions. In addition to a range of feature extension we (ECC) are adding reaction families that happen on catalytic solid surfaces and integrating Sella into the workflow.
AutoTST has been used on Northeastern University’s Discovery cluster and the NSF’s ESEDE Comet cluster.
P.L. Bhoorasingh, B.L. Slakman, F. Seyedzadeh Khanshan, J.Y. Cain, R.H. West. "Automated Transition State Theory Calculations for High-Throughput Kinetics" J. Phys. Chem. A 121, 37, 6896-6904 (2017) https://doi.org/10.1021/acs.jpca.7b07361