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Fast vibrational self-consistent field calculations through a reduced mode–mode coupling scheme

J. Chem. Phys. 120, 562 (2004); doi:10.1063/1.1631817

Issue Date: 8 January 2004

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David M. Benoit
Department of Chemistry, Queen Mary, University of London, Mile End Road, London, E1 4NS, United Kingdom
We present a new methodology to perform fast correlation-corrected vibrational self-consistent field (CC-VSCF) calculations using ab initio potential energy points calculated on the fly. Our method is based on the replacement of all-electron basis sets with a pseudo-potential basis for heavy atoms, and on an efficient reduction of the number of pair-coupling elements used in the CC-VSCF procedure. The method is applied to several test systems: H2O, NH3, and CH4, where it proves to be efficient, providing a speedup factor of 2 compared to a standard CC-VSCF calculation. We also apply our technique to the simulation of the vibrational spectrum of ethane and show that very accurate results can be obtained with a substantial speedup for this system. ©2004 American Institute of Physics.
History: Received 4 September 2003; accepted 16 October 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/562/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • YEAR: 2004

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PUBLICATION DATA

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