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#1 2020-11-30 15:18:12

Registered: 2019-04-10
Posts: 17

CASSCF Polarizable embedding

Is it possible to perform Polarizable embedding in State-Averaged CASSCF module using XFIELD in gateway and supplying charges/dipoles/polarizablilities ? Additionally in such a case is the external field + system QM electronic density  self-consistently polarized for all the states in the state-averaged computation ?

Many Thanks


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