generalized valence bond methods on gaussian 94
- From: "MONICA C. CONCHA" <mcccm (- at -)
uno.edu>
- Subject: generalized valence bond methods on gaussian 94
- Date: Tue, 02 Feb 1999 11:58:29 -0600 (CST)
we are trying to do calculations on cr-cr for the case
where the five 3d orbital are unpaired and localized and the bond
lengths are about 2.8-3.0 angstroms. Firstly, how many orbitals should
we use to desribe each pair and how should we define these orbitals.
thanks to any helpful advice,
Monica C. Concha
Research Associate
Dept. of Chemistry
University of New Orleans
in%"mcccm (- at -) jazz.ucc.uno.edu"