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The generalized Crooks theorem (GCT) for deterministic non-Hamiltonian molecular dynamics simulations [Phys. Rev. E 75, 050101 (2007)] connects the probabilities of nonequilibrium realizations switchi...
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Efficient configuration selection scheme for vibrational second-order perturbation theory

J. Chem. Phys. 127, 034111 (2007); doi:10.1063/1.2748774

Published 19 July 2007

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Kiyoshi Yagi
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan and CREST, Japan Science and Technology Agency, Saitama 332-0012, Japan

So Hirata
Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435

Kimihiko Hirao
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan and CREST, Japan Science and Technology Agency, Saitama 332-0012, Japan
A fast algorithm of vibrational second-order Møller-Plesset perturbation theory is proposed, enabling a substantial reduction in the number of vibrational self-consistent-field (VSCF) configurations that need to be summed in the calculations. Important configurations are identified a priori by assuming that a reference VSCF wave function is approximated well by harmonic oscillator wave functions and that fifth- and higher-order anharmonicities are negligible. The proposed scheme has reduced the number of VSCF configurations by more than 100 times for formaldehyde, ethylene, and furazan with an error in computed frequencies being not more than a few cm−1. ©2007 American Institute of Physics
History: Received 1 May 2007; accepted 21 May 2007; published 19 July 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/034111/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • YEAR: 2007

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0021-9606 (print)   1089-7690 (online)
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