Subject: 3-21g* basis set in g92 calcs

From: <[email-masked]>
Date: Wed, 12 Jul 95 11:42 CST

Dear netters,

In using a 3-21G* basis for geometry optimization of the
h4sio4 molecule (as an example), d-orbitals are added to 
the Si as polarization functions but are not added to the 
oxygens. A reviewer of a recent manuscript claimed this was 
an "unbalanced basis set". I would contend that adding d-
orbitals to the Si creates a more balanced basis set. Please
set me straight on this matter.

Also, while scanning the g92 basis file directory, I did
not observe any 321S.GBS data file (in contrast there are
6311.GBS, 6311S.GBS, and 6311SS.GBS data files). From what
file are the Si d-orbital values obtained from when using
the 3-21G* level?

Thanks,

Dan Sykes
Department of Chemistry
University of Wisconsin-Madison
Madison, Wisconsin  53706
phone (608) 262-6891
Fax   (608) 262-0381
email [email-masked]