From owner-chemistry@ccl.net Wed Sep 21 16:28:44 2005
From: "CCL" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: multi-reference CI
Message-Id: <-29256-050921162717-26221-Nf7/pSDarmhUDSuEnDy/OQ__server.ccl.net>
X-Original-From: "Abrash, Samuel" <sabrash__richmond.edu>
content-class: urn:content-classes:message
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset="US-ASCII"
Date: Wed, 21 Sep 2005 15:51:06 -0400
MIME-Version: 1.0


Sent to CCL by: "Abrash, Samuel" [sabrash__richmond.edu]

--Replace strange characters with the "at" sign to recover email address--.

MolPro is one program capable of doing MRD-CI.  For applications that
don't require the precision of MRD-CI (which is a difficult method for
non-experts), TD-DFT can give decent answers.  Gaussian 03 does support
TD-DFT.

Best,
Sam 


Samuel A. Abrash
Department of Chemistry
University of Richmond
Richmond, VA 23173
Phone:  804-289-8248
Fax:  804-297-1897
E-mail:  sabrash__richmond.edu
Web-page:  http://oncampus.richmond.edu/~sabrash
 
"Rabbi Yitzhak said:  At the time God created the world and desired to
reveal the depth of His being from out of the hidden, the light came
> from the darkness and they were joined together.  Because of this, out
of darkness came the light and out of the hidden came the revealed and
out of the good came evil and out of mercy came severe judgement, and
everything is intertwined  with everything else...the good inclination
and the evil inclination, the right and the left." - The Zohar

-----Original Message-----
> From: owner-chemistry__ccl.net [mailto:owner-chemistry__ccl.net] 
Sent: Wednesday, September 21, 2005 2:37 PM
To: Abrash, Samuel
Subject: CCL: multi-reference CI


Sent to CCL by: jz7|-|duke.edu

--Replace strange characters with the "at" sign to recover email
address--.

Dear all,

Which program can do the multi-reference CI calculation? I checked the
most popular Gaussian program. The manual only mentions the direct CI.
What other programs should I check?

Thanks a lot!
Jeny