G92 calculation of electric field around a molecule
- From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <DSMITH at.at
uoft02.utoledo.edu>
- Subject: G92 calculation of electric field around a molecule
- Date: Fri, 15 Jul 1994 13:13:53 -0500 (EST)
Dear G92 users:
In J. Phys. Chem. 1990, 94, 4453-5, Oh, et al. describe using
Gaussian 86 to calculate the short range field around a molecule using a set
of distributed multipole moments. Is this the old GRID keyword in Gaussian
which has been replaced by CUBE=POTENTIAL?
If one calculates a field in this manner, is there a trivial way
to convert from the field to a set of electric field vectors along X,Y, and
Z such that the effect on a molecule in the field can be simulated by using
the FIELD=MN keyword option?
Please respond directly and I will summarize.
Doug
Douglas A. Smith voice: (419)537-2116
Associate Professor fax: (419)537-4033
Department of Chemistry email: dsmith at.at uoft02.utoledo.edu
and
Center for Drug Design and Development
and
Chairman-elect
ACS Division of Computers in Chemistry
The University of Toledo
Toledo, OH 43606-3390