[molpro-user] CASSCF Orbital Exchanging

[Li, Jun]

This can be done by use rotation command, e.g.

rotate  3.4, 3.8, 0;


Jun Li


-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Patton Fast
Sent: Friday, June 18, 2004 12:51 PM
To: molpro-user at molpro.net
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



 
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  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: pfast at msi.umn.edu
  Fax:   612-624-8861            Web:   http://www.msi.umn.edu
 
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