This can be done by use rotation command, e.g. rotate 3.4, 3.8, 0;
Jun Li -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Patton Fast Sent: Friday, June 18, 2004 12:51 PM To: [EMAIL PROTECTED] Subject: [molpro-user] CASSCF Orbital Exchanging fellow users. i have an easy casscf question, but one that is confusing me. with gaussian i can interchange orbitals if i have to by using Guess=Alter in the route section, and then adding which orbitals to interchange below the molecule specification section, 11, 13 16, 18 im not sure how to do this molpro. im most likely getting bogged in terminology. i would appreciate any help anyone might have. thanks. p ----------------------------------------------------------------------- Patton Fast University of Minnesota Supercomputing Institute for Digital Simulation and Advanced Computation 117 Pleasant Street SouthEast Minneapolis, Minnesota 55455 Phone: 612-625-6573 Email: [EMAIL PROTECTED] Fax: 612-624-8861 Web: http://www.msi.umn.edu -----------------------------------------------------------------------
