Electrostatic Potential with Gaussian
Hello,
how can I obtain a CUBE file with electrostatic potential information?
I have already received a CUBE file with density information with the
following input:
$rungaus
#N STO-3G OPT FormCheck=ALL CUBE=Density Prop=Grid
ethan
0 1
C 0.765 0.0 0.0
C -0.765 0.0 0.0
H 1.1283 -0.0097 1.0276
H 1.1283 -0.8851 -0.5222
H 1.1283 0.8948 -0.5054
H -1.1283 -0.8948 0.5054
H -1.1283 0.8851 0.5222
H -1.1283 0.0097 -1.0276
c2h6_dens.cube
However, the CUBE file generation for EPOT will not work with this
input:
$rungaus
#N STO-3G OPT CUBE=Potential Prop=Potential
ethan
0 1
C 0.765 0.0 0.0
C -0.765 0.0 0.0
H 1.1283 -0.0097 1.0276
H 1.1283 -0.8851 -0.5222
H 1.1283 0.8948 -0.5054
H -1.1283 -0.8948 0.5054
H -1.1283 0.8851 0.5222
H -1.1283 0.0097 -1.0276
c2h6_epot.cube
I use Gaussian 94. The log files show that Gaussian terminates normal.
With regards
Frank Oellien
--
Computer-Chemistry-Center and Institute of Organic Chemistry
University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566
email: Frank.Oellien at.at chemie.uni-erlangen.de
WWW : http://www2.ccc.uni-erlangen.de/oellien/
http://www2.ccc.uni-erlangen.de/ChemVis/