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

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.



#2 2018-01-01 12:43:45

Registered: 2017-12-26
Posts: 5

Re: CASPT2 with GASSCF wavefunctions

Hi Adam

Did you resolve this problem? I'm trying to do the same thing.


#3 2018-01-03 21:11:06

Registered: 2015-11-03
Posts: 79

Re: CASPT2 with GASSCF wavefunctions

Hi guys,
perturbation theory depends on the for of the original Hamiltonian. So, RASPT2 is not a trivial extension of CASPT2. You might be confused by the fact that &RASSCF code can do CAS, RAS and now GAS wavefunction, and &CASPT2 - both CASPT2 and RASPT2.
What you are asking now is GASPT2 code. (with a current status - Not scheduled for implementation). If you are willing to contribute to the development - well.. let me know.

The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.


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