From owner-chemistry@ccl.net Sun Feb 14 15:46:01 2010
From: "Roy Green powergreen*gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: BSSE MP2 Basis set
Message-Id: <-41251-100214153943-11057-fXiAtCTXmcEsuf3eAk9hyw-x-server.ccl.net>
X-Original-From: Roy Green <powergreen]![gmail.com>
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Date: Sun, 14 Feb 2010 14:37:06 -0500
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Sent to CCL by: Roy Green [powergreen/a\gmail.com]
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Dear All,

Can I believe the BSSE corrections if the the BSSE was comparable to the MP2
bonding energies before BSSE correction? I used a multi-reference based MP2
method for a complex pi-dimer. Also, such complex dimer, I not sure which
basis set isl better, 6-31+G(d) or 6311+G(d). Due to the computational
limitation, I can not use larger  basis set.
Thanks.

Roy

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<br><div class=3D"gmail_quote">Dear All,<br><br>Can I believe the BSSE corr=
ections if the the BSSE was comparable to the MP2 bonding energies before B=
SSE correction? I used a multi-reference based MP2 method for a complex pi-=
dimer. Also, such complex dimer, I not sure which basis set isl better, 6-3=
1+G(d) or 6311+G(d). Due to the computational limitation, I can not use lar=
ger=A0 basis set.<br>

Thanks.<br><font color=3D"#888888"><br>Roy<br>
</font></div><br>

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