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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Feature request: Optimization with constraints #190

Closed Alexandr-Zaykov closed 4 years ago

Alexandr-Zaykov commented 4 years ago

Dear BAGEL bakers,

I thoroughly enjoy all the features of BAGEL especially geometry optimizations using CASPT2 gradients, but I wanted to ask whether it would be possible to add a feature that would be widely useful for calculating surfaces - the optimization constraints. Or have I missed it in the manual? Or do you recommend any outside optimizer? Cheers,

Alexandr

shiozaki commented 4 years ago

Sorry for a late reply. I don't think this will be implemented in a foreseeable future. You could export the forces you are getting from BAGEL and use an external optimizer. For instance, it is rather trivial to hack GEOMETric (which has a constrained optimization) to make it work with BAGEL.