The MP2-F12 method in the TURBOMOLE program package

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....

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Bibliographic Details
Published in:Journal of computational chemistry 2011-08, Vol.32 (11), p.2492-2513
Main Authors: Bachorz, Rafał A., Bischoff, Florian A., Glöß, Andreas, Hättig, Christof, Höfener, Sebastian, Klopper, Wim, Tew, David P.
Format: Article
Language:English
Subjects:
Adsorption
Approximation
Correlation analysis
density fitting
explicit correlation
Molecules
MP2-F12 method
perturbation theory
Turbomole program
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Summary: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). © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.21825