CCL: Spin-orbit ab initio quantum chemistry package



 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?
 >