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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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spin-orbit coupling calculation #210

Open ning0035 opened 3 years ago

ning0035 commented 3 years ago

Hi All,

I'm intended to do a dynamics simulation including intersystem crossing and thus need the spin-orbit coupling (SOC). Can BAGEL now give the SOC?

Best, Emma

shiozaki commented 3 years ago

Unfortunately not. It’s easy to implement it at the CASSCF level and we used to have a project on it, but it has discontinued.