AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
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Minimum point searching workflow implemented #17
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yanfeiguan closed 6 years ago
This is merged from the master branch. New feature of the minimum searching is implemented.
I slightly changed the catalysis class to fix some bug in this implementation. That should not effect the current work on this branch.