CCL:G: question about Gaussian03 PCM calculation
- From: "Yu Adam Zhang" <yzhang-x-chem.ubc.ca>
- Subject: CCL:G: question about Gaussian03 PCM calculation
- Date: Tue, 28 Mar 2006 14:09:24 -0500
Sent to CCL by: "Yu Adam Zhang" [yzhang[-]chem.ubc.ca]
hi, all
I want to do some pcm calculations with Gaussian03. As many people
complained on ccl, my opt calculation failed. Once I learned from one post on
ccl that specifying the molecular cavity might help (using scrf=(read,...) and
an additional input line). So I wrote my input file as following:
%mem=500mb
%nproc=2
b3lyp/6-31g** scrf=(pcm,solvent=h2o,read) opt
title
0 1
C
C 1 B1
.. ...
D32 -1.25323616
D33 -121.20303534 end of molecular geometry specification
RADII=UAKS
(blank line)
(end of input file)
but this input file didn't work:(. It always gave a error message like:
......
Using the following non-standard input for PCM:
1 2 1.5 5 1.0 9 1.0
------------------------------------------------------------------------------
The following wrong keyword(s) have been found:
1.0
------------------------------------------------------------------------------
Error termination via Lnk1e in /usr/apps/g03_c02/g03/l301.exe at Mon Mar 27
17:26:26 2006.
......
What can I do to get out of mistake? Thank you very much if you can give me
hand!
Yu