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.