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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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input file for Job #65

Open davidfarinajr opened 4 years ago

davidfarinajr commented 4 years ago

There are a lot of options for Kinetics and ThermoJob (optimize, conformer rmsd/energy cutoff, single_point, arkane,etc.). We could make this better by creating input files, similar to how Arkane works.

nateharms commented 4 years ago

Potentially expand this so a user can specify an RMG-created model and run calculations on all reactions present in that model. (AutoScience? @rwest)