CCL:G: problem with BSSE
- From: Tanja van Mourik
- Subject: CCL:G: problem with BSSE
- Date: Tue, 05 Sep 2006 15:41:17 +0100
Sent to CCL by: Tanja van Mourik [tanja.vanmourik-$-st-andrews.ac.uk]
Content-Type: text/plain; charset=iso-8859-1
I tried to calculate the BSSE in gaussian03. However,
I failed to ran my *.com file. Would you please help
me. I attach my *.com and *.log files.
Many thanks in advance.
I'd propose to use Gaussian's Counterpoise keyword, instead of the
old-style Massage. In addition to being much easier to use, the
"Counterpoise" option also ensures that proper (matching)
grid points are used for the ghost atoms.
Tanja van Mourik
Royal Society University Research Fellow
School of Chemistry, University of St. Andrews
North Haugh, St. Andrews
Fife KY16 9ST, Scotland (UK)