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spin-orbit coupling calculation #210

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ning0035 opened this issue Sep 26, 2020 · 1 comment

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ning0035 commented Sep 26, 2020

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 added the enhancement label

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shiozaki commented Sep 26, 2020

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.

shiozaki mentioned this issue

MECI singlet (S0) and triplet (T0) #213

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