Localized orbitals/CAS

Posted by Pablo Wessig on May 02, 2002 at 14:37:43:

Does anybody know how to localize SCF orbitals for a subsequent RASSCF calculation? If the wavefaunction is defined by localized orbitals it is much easier to choose the correct active space.
Thanks for any help.
Pablo

Follow Ups:

• Re: Localized orbitals/CAS Björn Roos 07:59:16 5/29/02 (0) 130.235.29.117

Post a Followup

Name:
E-Mail:

Subject:

Comments:
: Does anybody know how to localize SCF orbitals for a subsequent RASSCF calculation? If the wavefaunction is defined by localized orbitals it is much easier to choose the correct active space. : Thanks for any help. : Pablo