[molpro-user] Orbital order in CI Vector: Energy or Occupation?

Seth Olsen s.olsen1 at uq.edu.au
Fri Sep 14 04:55:26 BST 2007

Hi Molpro-Users,

I need to double check something, and I'm not finding it in the manual 
(though it may be somewhere I haven't looked yet): when a CI Vector in 
localized orbitals is printed at the end of a MCSCF calculation, is the 
orbital ordering based on energy or occupation?  The numbering seems to 
be based on energy, but is this also true in the notation for the 
configurations listed in the CI Vector output itself?




Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Australian Institute of Bioengineering and Nanotechnology (75)
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 3346 3976
fax (617) 3365 4623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

The opinions expressed here are my own and do not represent the official position of the University of Queensland, its trustees or subsidiaries.

More information about the Molpro-user mailing list