CCL:G: generate electrostatic potential map problem in Gaussian
- From: dhacademic <dhacademic,,gmail.com>
- Subject: CCL:G: generate electrostatic potential map problem in
Gaussian
- Date: Fri, 4 Feb 2011 22:37:14 -0500
Hi Everyone,
I experience a problem in generating electrostatic potential
map with Gaussian calculation. I have tried small molecules (2 water molecules).
After single point calculation, the "Total Density" type of cube can
be generated in "GView 3 -- Results -- Surface -- Cube action" with
fchk file. Then with this cube, the "ESP type" new mapped surface can
be generated in "surface action", which is what I expect.
But for a relative larger system (about 20 atoms), in the "cube
action" step, an error message appears:
"surface build failed.
No data to plot.
Isovalue my be out of range."
So I tried
cubegen to generate potential cube file from fchk file. Then the following error
message appears:
PGFIO-F-231/formatted read/unit=20/error on data conversion.
File name =
3lbw-DP-DoD1-NMR-fullQM.fchk formatted, sequential
access record = 297544
In source file fchkrd.f, at line
number 41
I have the following questions:
(1) why the electrostatic potential surface need to be generated based on
"total density" type of cube instead of "ESP" type of cube?
I also tried the latter cube, but a strange surface can be obtained.
(2) Is there any additional keyword needed in the root section of gaussian
calculation for ESP calculation?
(3) I do not understand why only ESP of
small molecule (< 10 atoms) can be generated? And why I fail in medium size
system? Is there any atom size limitation for cubegen in both g03 and g09? My
friend and I tried both version, but neither of them can generate potential cube
file from fchk file. The command we used is "cubegen 0 potential a.fchk
a_pot.cube 80"
Any suggestion is appreciated!
Best,
Hao