Molcas Forum

Molcas support and discussions for users and developers

You are not logged in.


Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#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: 9

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: 81

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.


Board footer

Powered by FluxBB

Last refresh: Today 22:28:31