Subject: positive point charges in Gaussian94 calculations

From: Karsten Malsch <[email-masked]>
Date: Mon, 5 Aug 1996 14:54:49 +0200 (MST)

Dear CCL`ers,

In the past I have been trying to calculate geometries and vibrational 
frequencies of anions using Gaussian94 in order to compare the results 
with solid state IR-spectra.
As I obtained overestimated bond lengths in HF calculations as well as in 
B3LYP-calculations I tried to construct a surrounding of positive point 
charges using the MASSAGE-Keyword of Gaussian94.
While this worked fine with only two positive point charges my attempt to 
use twelve point charges (q = + 1/6) failed with Gaussian 94 producing 
the error message: forrtl:error:floating invalid. this did not happen 
during the input-section of the program, what shows that the input 
generally was accepted by Gaussian94.

Here are my questions:

1) Did anybody observe the same problem and has an idea how to overcome 
it?

or

2) Does anybody know a better way to take the positive 
surrounding of an anion in solid state into account while using 
Gaussian94?

Thanks a lot

Karsten Malsch
Inst. fuer Physikalische Chemie der Universitaet zu Koeln
e-mail: [email-masked]