期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 11, 页码 2492-2513出版社
WILEY
DOI: 10.1002/jcc.21825
关键词
Turbomole program; MP2-F12 method; explicit correlation; perturbation theory; density fitting
资金
- Deutsche Forschungsgemeinschaft [C3.3]
- Ministry of Science, Research and the Arts of Baden-Wurttemberg [Az: 7713.14-300]
- Fonds der chemischen Industrie
- German Academic Exchange Service (DAAD)
- Deutsche Telekom Stiftung
- European Commission
- Royal Society
A detailed description of the explicitly correlated second-order Moller-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). (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2492-2513, 2011
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