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

被引：107

作者：

Bachorz, Rafal A. ^{[1
,2
]}

Bischoff, Florian A. ^{[3
]}

Gloess, Andreas ^{[4
]}

Haettig, Christof ^{[5
]}

Hoefener, Sebastian ^{[1
,2
]}

Klopper, Wim ^{[1
,2
]}

Tew, David P. ^{[6
]}

机构：

[1] Karlsruhe Inst Technol, CFN, D-76049 Karlsruhe, Germany

[2] Karlsruhe Inst Technol, Inst Phys Chem, D-76049 Karlsruhe, Germany

[3] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

[4] ETH Honggerberg, Phys Chem Lab, CH-8093 Zurich, Switzerland

[5] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[6] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2011年 / 32卷 / 11期

关键词：

Turbomole program; MP2-F12; method; explicit correlation; perturbation theory; density fitting; 2ND-ORDER PERTURBATION-THEORY; COUPLED-CLUSTER CALCULATIONS; AUXILIARY BASIS-SETS; AB-INITIO; CRYSTAL-STRUCTURE; WAVE-FUNCTIONS; ENERGIES; METHOTREXATE; MOLECULES; EXCHANGE;

D O I：

10.1002/jcc.21825

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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

引用

页码：2492 / 2513

页数：22

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