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pyscf / pyscf

Python module for quantum chemistry
Apache License 2.0
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Is nonadiabatic couplings available? #1414

Closed PoloTier closed 1 year ago

PoloTier commented 2 years ago

Is nonadiabatic couplings available?

pwborthwick commented 2 years ago

Same as #496

matthew-hennefarth commented 6 months ago

SA-CASSCF NACs are currently available! Take a look at examples/nac/01-sacasscf_nac.py.