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QChASM / Aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
15 stars 11 forks source link

Intermediate #16

Closed yanfeiguan closed 6 years ago

yanfeiguan commented 6 years ago

A workflow for the minimum point optimization was implemented. Nothing in the main workflow was changed. To use this feature, just name the directory as "min".