CCL:G: problem with BSSE
- From: Tanja van Mourik
<tanja.vanmourik##st-andrews.ac.uk>
- 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]
Hi Eric,
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Dear friends,
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)
integration
grid points are used for the ghost atoms.
Best wishes,
Tanja
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Tanja van Mourik
Royal Society University Research Fellow
School of Chemistry, University of St. Andrews
North Haugh, St. Andrews
Fife KY16 9ST, Scotland (UK)
email: tanja.vanmourik]_[st-andrews.ac.uk
web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm
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