CCL: Spin-orbit ab initio quantum chemistry package
- From: Scott Brozell <srb*osc.edu>
- Subject: CCL: Spin-orbit ab initio quantum chemistry package
- Date: Wed, 7 May 2014 02:34:29 -0400
Sent to CCL by: Scott Brozell [srb : osc.edu]
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.
On Tue, May 06, 2014 at 01:10:13PM -0700, Wirawan Purwanto wirawan0]_[yahoo.com
> 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?