[molpro-user] RS2 analytical gradients

Konstantin Tokarev annulen at yandex.ru
Sun Mar 6 18:14:08 GMT 2011

06.03.2011, 19:58, "Borys Szefczyk" <szefczyk at cartman.ch.pwr.wroc.pl>:
> Dear Molpro users & developers,
> I am trying to do some geometry optimizations using the RS2 program,
> but I am facing the limitation of 32 active orbitals. At least for some
> of my systems, freezing core orbitals would help, but the program says
> that "RS2 gradients not possible with frozen core mcscf orbitals".
> I am using Molpro 2009.1. Is there any way to use frozen orbitals and
> calculate analytical CASPT2 gradients in Molpro? How about the most
> recent version of the code? Any plans to implement this in the future?

AFAIK you need 128-bit CPU to get 64 active orbitals limit :) It's algorithm


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