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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Look into ASE Gaussian Optimizers

Open nateharms opened this issue 4 years ago • 0 comments

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

nateharms avatar Apr 14 '20 17:04 nateharms