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#1 2017-04-11 11:21:27

adam
Member
Registered: 2017-04-11
Posts: 1

CASPT2 with GASSCF wavefunctions

Hi Molcas users,

I am using Molcas 8.0. I am trying to compute spin-orbit effects by GASSCF -> CASPT2 -> RASSI, but the computation fails when the program enters the CASPT2 step. If I use RASSCF instead, the error does not show up. Is it not possible to use GASSCF wavefunctions for CASPT2?

Thank you for kind help.

Sincerely,
Adam

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