Subject: summary:gaussian massage

From: Peter Varnai <[email-masked]>
Date: Tue, 22 Apr 1997 10:58:01 +0100 (BST)

Dear CCL,

I have had problems optimizing a molecule geometry in a fixed point
charge cloud using the massage keyword in g94/g92. I got error message
OPERATION ON FILE OUT OF RANGE...

It turned out that (although it is not obvious from the manual) gaussian 
cannot do the job!

Thank you very much for the answers to 
Marc LE BRET
Dr. Craig Wilson
Michael A. McAllister
Richard Hall
Doug Fox

Doug Fox:  The short answer is that G94 cannot do the optimization.  There
may be special cases where it works but the code currently assumes
translational invariance which is not generally valid in this circumstance
and there are points there is nothing to control the optimization to the true
minimum which would have any negative point charges coincident with one of
the nuclei.  We are looking into treating this for a future major revision of
Gaussian. 

Regards,

Peter Varnai