Software News and Updates The MP2-F12 Method in the Turbomole Program Package

Rafal A. Bachorz1, Florian A. Bischoff2, Andreas Göß3, Christof Hättig4, Wim Klopper1, David P. Tew5,
1Center for Functional Nanostructures (CFN) and Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, P.O. Box 6980, D-76049 Karlsruhe, Germany

2 Department of Chemistry, Virginia Tech, 107 Davidson Hall, Blacksburg, Virginia 24061

3 Laboratory of Physical Chemistry, ETH Hönggerberg, HCI, CH-8093 Zurich, Switzerland

4Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, D-44801 Bochum, Germany

4 School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom

J. Comput. Chem. 32, 2492-2513 (2011).
Received 29 November 2010; Revised 25 March 2011; Accepted 27 March 2011; Published online:

Keywords: Turbomole program; MP2-F12 method; explicit correlation; perturbation theory; density fitting

A detailed description of the explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12) method, as implemented in the Turbomole program package, is presented. The Turbomole implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states of open- and closed-shell species, using unrestricted as well as restricted (open-shell) Hartree-Fock reference determinants. Various methodological choices and approximations are discussed. The performance of the Turbomole implementation is illustrated by example calculations of the molecules leflunomide, prednisone, methotrexate, ethylenedioxytetrafulvalene, and a cluster model for the adsorption of methanol on the zeolite H-ZSM-5. Various basis sets are used, including the correlation-consistent basis sets specially optimized for explicitly correlated calculations (cc-pVXZ-F12).

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