CHELPG in GAMESS
- From: FyD <fyd|at|u-picardie.fr>
- Subject: CHELPG in GAMESS
- Date: Fri, 16 Jan 2004 04:43:26 +0100 (CET)
I am trying to use CHELPG in GAMESS to get electrostatic potential. In the
GAMESS doc., it is written:
"CHELPG: to use a modified version of the CHELPG algorithm, which produces
symmetric grid of points for a symmetric molecule"
- Does it mean that the CHELPG algorithm in GAMESS is different from the
published one in Breneman & Wiberg, J Comput Chem 1990, 11, 361-373 ?
- If yes, why this algo. has been modified in GAMESS and/or is there a way to
the original one in GAMESS ?
Thanks, regards, Francois