Re: state averaging in RASSCF

Posted by Luis Seijo on September 27, 1999 at 11:43:33:

In Reply to: Re: state averaging in RASSCF posted by Anders Bernhardsson on September 21, 1999 at 18:08:10:

I thought that the AVERAGE option is used to do specifically what you want.. It can be used to average pi densities of linear molecules in C2v symmetry.

However I do not know how to average delta densities when they come in symmetry blocks 1 (together with sigma) and 4 (alone); I think
it cannot be done.

Follow Ups:

• Re: state averaging in RASSCF B. Roos 13:21:06 11/03/99 (1)
  • Re: state averaging in RASSCF Luis Seijo 01:16:24 11/18/99 (0) 133.48.157.210

Post a Followup

Name:
E-Mail:

Subject:

Comments:
: I thought that the AVERAGE option is used to do specifically what you want.. It can be used to average pi densities of linear molecules in C2v symmetry. : However I do not know how to average delta densities when they come in symmetry blocks 1 (together with sigma) and 4 (alone); I think : it cannot be done.