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#1 2023-03-15 00:27:53

rdjiij
Member
Registered: 2023-03-15
Posts: 13

XMS-CASPT2 NAMD

Dear Molcas developers,

I was wondering if it is possible to propagate a non-adiabatic excited state molecular dynamics using analytic gradients and non-adiabatic coupling vectors (NAC) recently reported for the XMS-CASPT2 method. I am able to calculate both gradients and NAC, but I don't know how to use them with &DYNAMIX and &RASSI. How to make sure that &RASSI uses the XMS-CASPT2 NAC instead of the SA-CASSCF one, for instance? I would be very grateful if you could provide a minimal example.

Kindest regards

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