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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Are NEVPT2 analytical gradients available in BAGEL? #279

Closed EvGeGr closed 4 months ago

EvGeGr commented 4 months ago

Hello,

I wonder if one can do geometry optimization at the NEVPT2 level with analytical gradients? Are the latter available?

Kind regards, Evgeniy

shiozaki commented 4 months ago

No, and there is no plan to implement it either in the foreseeable future. Thanks for asking.