Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia, Thomas B. Adler, Hans Joachim Werner

Research output: Contribution to journalArticle

1020 Scopus citations

Abstract

The simple and efficient CCSD(T)- F12x approximations (x=a,b) we proposed in a recent communication [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are explained in more detail and extended to open-shell systems. Extensive benchmark calculations are presented, which demonstrate great improvements in basis set convergence for a wide variety of applications. These include reaction energies of both open- and closed-shell reactions, atomization energies, electron affinities, ionization potentials, equilibrium geometries, and harmonic vibrational frequencies. For all these quantities, results better than the AV5Z quality are obtained already with AVTZ basis sets, and usually AVDZ treatments reach at least the conventional AVQZ quality. For larger molecules, the additional cost for these improvements is only a few percent of the time for a standard CCSD(T) calculation. For the first time ever, total reaction energies with chemical accuracy are obtained using valence-double- basis sets.

Original languageEnglish (US)
Article number054104
JournalJournal of Chemical Physics
Volume130
Issue number5
DOIs
StatePublished - 2009

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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