Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)

PHYS 611

Alexander Gaenko, galexvg@gmail.com1, Ajitha Devarajan, ajitha.devarajan@gmail.com1, Roland Lindh, Roland.Lindh@teokem.lu.se2, and Mark R. Hoffmann, mhoffmann@chem.und.edu3. (1) Chemistry Department, State University of New York at Buffalo, Natural Sciences Complex, Buffalo, NY 14260-3000, (2) Department of Theoretical Chemistry, Lund University, POB 124, Lund, 221 00, Sweden, (3) Department of Chemistry, University of North Dakota, Grand Forks, ND 58202-9024
A macroconfiguration based approach to the quantum chemistry of heavy element compounds is described. Relativistic effects are treated in two steps, both based on the Douglas-Kroll Hamiltonian. Scalar terms are included in the basis set generation and are used to determine wave functions and energies, which include static (through the use of the macroconfiguration based quasi-CASSCF method) and dynamic correlation effects (using Generalized van Vleck Perturbation theory , GVVPT3). GVVPT3 method is implemented in the GUGA basis and is significantly faster than the earlier implementations. Illustrative results are presented for the transition metal compounds.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008