CCL:G: PCM and counterpoise

From: QW <xie.wang##gmail.com>
Subject: CCL:G: PCM and counterpoise
Date: Fri, 23 Jul 2010 15:28:34 -0400

 Sent to CCL by: QW [xie.wang]|[gmail.com]
 the combination of counterpoise=2 and SCRF will not work in Gaussian.
 You can, however, run each term in the counterpoise correction
 separately and put all results together to get the counterpoise
 correction.
 âStructure, Energetics and Electronic Coupling in the (TCNE2)ïâ
 Encounter Complex in Solution â A Polarizable Continuum Studyâ J.
 Phys. Chem. B 112(2), 568-576 (2008)
 On Fri, Jul 23, 2010 at 12:57 PM, Charles Johnson cjohns98.:.slu.edu
 <owner-chemistry---ccl.net> wrote:
 >
 > Sent to CCL by: "Charles ÂJohnson" [cjohns98{}slu.edu]
 > I was wondering if you could run a BSSE, counterpoise=2, with the PCM
 model? ÂMy current command line is #MP2(full)/6-311G** counterpoise=2
 SCRF(PCM, Read, solvent=water). ÂMy output file stops where it would if you
 had a syntax error. ÂIf someone could either tell me the proper command
 line or let me know if it is impossible.
 >
 > Thanks,
 > Charles
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