CCL: Calculation absorption spectrum using Gaussian G03

["William F. Coleman" <wcoleman-,-wellesley.edu>]

An isolated gold atom is actually s¹(d¹⁰f¹⁴), so I would check to make sure that the highest occupied orbital is predominately s in character, and proceed from there.

Cheers,

Flick

_______________

William F. Coleman

Professor of Chemistry

Wellesley College

Wellesley MA 02481

www.wellesley.edu/Chemistry/colemanw.html

http://www.flicksstuff.com/photos/pictures.html new galleries 9/4/2010

Editor, JCE WebWare and JCE Featured Molecules

http://www.jce.divched.org/JCEDLib/WebWare/

http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html