Subject: Br in 6-31G using Gaussian98

From: "Liu, Zhanwu" <[email-masked]>
Date: Thu, 7 Nov 2002 13:54:47 -0500

Dear all,

In the reference of Gaussian 98, it is indicated that 6-31G basis sets are
not applicable to Br atom. But when I using this basis sets (6-31G)  for
calculation of a molecule containing Br, it worked. Buy using the "Gfprint"
keyword in Gaussian input file, I got the basis function used for Br, it
contains 6 s functions (8,2,1,1,1,1 gaussians respectively), 4 p functions
(6,3,1,1 gaussians, respectively) and 1 6D functions (5 gaussians).  Any one
where these functions come from?  If using this, can I get accurate results
for my Br-containing molecules?

Thanks a lot!

Yours Zhanwu

-----------------------------
Zhanwu Liu, Ph.D.
Department of Anesthesiology
University of Pittsburgh
Phone: 412-648-9137
Fax:   412-648-9587