Subject: G98 Basis set warning -- chkbasis keyword

From: Bernd Schubert <[email-masked]>
Date: Fri, 7 Dec 2001 11:33:24 +0100

Hi,

a few days before I tried to use the keyword chkbasis for the very first time 
using G98A7. But when I checked if the same basis set has read in, as I have 
used in the previous calculation, the output showed me that the basis set had 
terribly enlarged -- 145 basis functions for my molecule from the original 
DZP basis set (from http://www.emsl.pnl.gov:2080/forms/basisform.html) had 
increased to 491 basis functions for the same molecule.
Of course, the calculation took much more time than it should have using the 
DZP basis set (I stopped it after 5h and used the original basis set again -- 
calculation time about 10 min)
 
Since I didn't find anything in the archives about this special 'feature', I 
just wanted to inform you about it -- and perhaps the people from Gaussian 
Inc. can give a statement about it.

-- 
Bernd Schubert
Physikalisch Chemisches Institut
Abt. Theoretische Chemie
INF 229, 69120 Heidelberg
Tel.: 06221/54-5210
e-mail: [email-masked]