From owner-chemistry@ccl.net Tue Sep 5 10:47:01 2006 From: "Tanja van Mourik tanja.vanmourik ~ st-andrews.ac.uk" To: CCL Subject: CCL:G: problem with BSSE Message-Id: <-32481-060905104222-23933-iy2iebYC1nhQ5dP7TPRPiQ]_[server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 05 Sep 2006 15:41:17 +0100 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik-$-st-andrews.ac.uk] Hi Eric, > --0-487934884-1157445730=:15539 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > Content-Id: > Content-Disposition: inline > > 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 -- ================================================================= 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 =================================================================