The MP2-F12 method in the TURBOMOLE program package

✍ Scribed by Rafał A. Bachorz; Florian A. Bischoff; Andreas Glöß; Christof Hättig; Sebastian Höfener; Wim Klopper; David P. Tew

• Book ID: 102306136
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 291 KB
• Volume: 32
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21825

✦ Synopsis

Abstract

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