Problems with ESP from g98 rev. A9
- From: "G. Andres Cisneros"
<cisnero1)at(niehs.nih.gov>
- Organization: NIH
- Subject: Problems with ESP from g98 rev. A9
- Date: Tue, 04 Jan 2005 09:49:18 -0500
Dear CCLers,
I'm trying to compare electrostatic potential (ESP) for water at
different points calculated from a cube file and with non-standard input
with g98. However I've noticed that the maximum value for ESP for the
same geometry does not agree!.
My input geometry looks like this:
8 0.00000000 0.00000000 0.00000000
1 0.67956100 0.87766500 0.00000000
1 0.67956100 -0.87766500 0.00000000
If I calculate the ESP in a medium cube, the maximum value is 136.656 at
(0.015492,0.015492,0.015492). However, if I use a non-standard input
and specify that same point I get a value of 136.597912.
The nonstd input looks like this:
#P nonstd
1/38=1/1;
2/15=1,17=6,18=5/2;
3/5=1,6=6,7=1,8=2,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=4,42=-5/2;
6/7=3,15=1,28=1,/1,2;
99/5=1,9=1/99;
In both cases I'm using b3lyp/6-31G* with no symmetry for the
calculations.
Has anyone seen something like this before?, Which value should I
trust?, (I'm leaning towards the second one but I'm not sure).
Thanks in advance,
Andres
--
G. Andres Cisneros, Ph.D.
NIEHS, 111 T.W. Alexander Dr.
MD F0-08, PO Box 12233
RTP, NC 27707
tel (919) 541 4663
fax (919) 541 0779