From owner-chemistry "-at-" ccl.net Wed May  7 02:37:00 2014
From: "Scott Brozell srb]![osc.edu" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: Spin-orbit ab initio quantum chemistry package
Message-Id: <-50043-140507023434-7570-KTXAtkF0z8L3tkHfOzIdJQ=-=server.ccl.net>
X-Original-From: Scott Brozell <srb*osc.edu>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=iso-8859-1
Date: Wed, 7 May 2014 02:34:29 -0400
Mime-Version: 1.0


Sent to CCL by: Scott Brozell [srb : osc.edu]
Hi,

COLUMBUS is a collection of programs for high-level ab initio molecular
electronic structure multi-reference (MR) calculations:  MCSCF, MRCI, etc.
SO (two-component) pseudopotentials of Dolg, Stoll, and coworkers
have been used as well as those of Christiansen, Ermler, and coworkers.

http://www.univie.ac.at/columbus/

scott

On Tue, May 06, 2014 at 01:10:13PM -0700, Wirawan Purwanto wirawan0]_[yahoo.com wrote:
> 
> Sent to CCL by: Wirawan Purwanto [wirawan0-.-yahoo.com]
> 
> I have a general question. Which ab initio quantum chemistry packages support spin-orbit (SO) interaction from the ground up (i.e. not done as a post-processing after the calculation)? I am interested in packages that does HF, MP2, CCSD(T), and/or CASSCF, etc.  Not so much along the DFT line. Also, which package supports SO (two-component) pseudopotentials like that published in Chem. Phys. 311, 227-244 (2005) by Figgen et al?
>