From owner-chemistry "-at-" ccl.net Sat Nov 19 17:45:01 2005
From: "Yingbin Ge yingbin.ge^gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Is CASSCF appropriate for study of PES?
Message-Id: <-30007-051119163951-18934-eXeb3Gw0lzi/L5RyWD4DFw*server.ccl.net>
X-Original-From: Yingbin Ge <yingbin.ge(_)gmail.com>
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Date: Sat, 19 Nov 2005 14:34:16 -0600
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Sent to CCL by: Yingbin Ge [yingbin.ge]![gmail.com]
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Hi CCLers,
 I am studying the PES of a small molecule and wondering
whether CASSCF or CASPT2//CASSCF is an appropriate
method for the PES study since these methods are not
size consistent. Another downside of using CAS is that there
is no good way of choosing virtual orbitals into the active space.
 Any comments?
 Thanks a lot!
Yingbin

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<div>Hi CCLers,</div>
<div>&nbsp;</div>
<div>I am studying the PES of a small molecule and wondering</div>
<div>whether CASSCF or CASPT2//CASSCF is an appropriate</div>
<div>method for the PES study since these methods are not</div>
<div>size consistent. Another downside of using CAS&nbsp;is that there</div=
>
<div>is no good way of choosing virtual orbitals into the active space.</di=
v>
<div>&nbsp;</div>
<div>Any comments?</div>
<div>&nbsp;</div>
<div>Thanks a lot!</div>
<div>Yingbin</div>

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