Subject: External charges in GAMESS

From: Jordi Villa <[email-masked]>
Date: Thu, 02 Dec 1999 12:33:07 -0800

Dear cclers,

I wonder if there is some way to add external charges in GAMESS. Any
hint will be very welcome.

Jordi

--
Jordi Villa i Freixa
Department of Chemistry, University of Southern California
3620 S McClintock Av. #418; Los Angeles, CA, USA, 90089-1062
Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701
[email-masked]      http://futura.usc.edu/~jorgevil

---

From: "Richard P. Muller" <[email-masked]>
Date: Thu, 02 Dec 1999 13:35:55 -0800

> hint will be very welcome.

Last time I checked there wasn't a standard way to do it. Some time ago
(Jordi -- my code may still be on Warshel's computers) I hacked up
GAMESS and added a common block that contained point charges, which
could then be piped through the nuclear attraction integrals in GAMESS.
This was an inelegant solution, but it got the job done.

Let me know if I can be of more help--I might be able to flip through
the GAMESS code and figure out a bit more if this is important to you. 
-- 
Richard P. Muller, Ph.D. 
[email-masked] 
http://www.wag.caltech.edu/home/rpm