[molpro-user] RS2 analytical gradients

Borys Szefczyk szefczyk at cartman.ch.pwr.wroc.pl
Sun Mar 6 16:58:48 GMT 2011

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?

Best regards,
Borys Szefczyk

  Molecular Modelling & Quantum Chemistry Group,
  Institute of Physical & Theoretical Chemistry,
  Wroclaw University of Technology

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