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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Look into ASE Gaussian Optimizers #72

Open nateharms opened 4 years ago

nateharms commented 4 years ago

I just saw that ASE now has native TS optimizers and IRC calculations for Gaussian. This may be worth looking into 🤔

See the link below: https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/gaussian.html