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

Rafal A. Bachorz, Florian A. Bischoff, Andreas Gloess, Christof Haettig, Sebastian Hoefener, Wim Klopper*, David P. Tew

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

84 Citations (Scopus)

Abstract

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

Original languageEnglish
Pages (from-to)2492-2513
Number of pages22
JournalJournal of Computational Chemistry
Volume32
Issue number11
DOIs
Publication statusPublished - Aug 2011

Keywords

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

Fingerprint

Dive into the research topics of 'Software News and Updates The MP2-F12 Method in the TURBOMOLE Program Package'. Together they form a unique fingerprint.

Cite this