From owner-chemistry -x- at -x- ccl.net Sat Nov 19 17:45:01 2005 From: "Yingbin Ge yingbin.ge^gmail.com" 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 Content-Type: multipart/alternative; boundary="----=_Part_4657_175608.1132432456569" Date: Sat, 19 Nov 2005 14:34:16 -0600 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge]![gmail.com] ------=_Part_4657_175608.1132432456569 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline 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 ------=_Part_4657_175608.1132432456569 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
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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