From owner-chemistry#* at *#ccl.net Wed May 16 13:01:00 2007
From: "Alex A. Granovsky gran**classic.chem.msu.su" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: CASMP2 (G03)
Message-Id: <-34286-070516111507-26371-FWHsQgjQQQredKzFaQQKUQ|a|server.ccl.net>
X-Original-From: "Alex A. Granovsky" <gran#classic.chem.msu.su>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="iso-8859-2"
Date: Wed, 16 May 2007 18:42:28 +0400
MIME-Version: 1.0


Sent to CCL by: "Alex A. Granovsky" [gran+/-classic.chem.msu.su]
> With all respect to Gaussian capabilities the better (more efficient and
> powerful) choices would be CASPT2 in Molcas (Molpro) or MRMBPT in Gamess.
Note that PC GAMESS v. 7.0.2 and above has especially efficient implementation of 
MCQDPT2 theory. 

Best regards,
Alex Granovsky

----- Original Message ----- 
> From: "makowskm a chemia.uj.edu.pl" <owner-chemistry!=!ccl.net>
To: "Granovsky, Alex, A. " <gran!=!classic.chem.msu.su>
Sent: Wednesday, May 16, 2007 3:47 PM
Subject: CCL:G: CASMP2 (G03)


> 
> Sent to CCL by: makowskm(-)chemia.uj.edu.pl
> Sorry for not really answering your question, but the best advice I can
> offer if you want to calculate dynamic correlation on top of CASSCF
> (MCSCF) wavefunction is to use another software.
> With all respect to Gaussian capabilities the better (more efficient and
> powerful) choices would be CASPT2 in Molcas (Molpro) or MRMBPT in Gamess.
> 
> With regards,
> Marcin Makowski> 
> 
> 
>