Subject: 5d and 6d functions in basis set

From: Ohyun Kwon <ok16!at!mail.gatech.edu>
Date: Wed, 10 Dec 2003 10:45:38 -0500 (EST)

Dear CCLers;
According to Gaussian and other program manuals, some basis sets employ
6d, and others do 5d. For example, 6-31G* basis set use 6d (Cartesian d
function) but 6-311G* basis set use 5d (pure d function). And in
GaussianXX program, when the keyword of "Gen" is applied, using 5d is default.
Is any particular reason for that?
I would appreciate it if anyone could kindly give some advice on this maater.
Thank you very much for your attention.

Best wishes,

Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon!at!chemistry.gatech.edu