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Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm

J. Chem. Phys. 125, 244110 (2006); doi:10.1063/1.2423006

Published 27 December 2006

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David M. Benoit
Nachwuchsgruppe Theorie-SFB 569, Albert-Einstein-Allee 11, University of Ulm, D-89081 Ulm, Germany
The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibrations in large molecular systems. The method is based on a systematic selection of vibrational mode-mode coupling terms, leading to the direct ab initio construction of a sparse potential energy surface. The computational scaling of the CC-VSCF computation on the generated surface is then further reduced by using a screening procedure for the correlation-correction contributions. The proposed method is applied to the computation of the OH-stretch frequency of five aliphatic alcohols. The authors investigate the influence of different pseudopotential and all-electron basis sets on the quality of the correlated potential energy surfaces computed and on the OH-stretch frequencies calculated for each surface. With the help of these test systems, the authors show that their method offers a computational scaling that is two orders of magnitude lower than a standard CC-VSCF method and that it is of equal accuracy. ©2006 American Institute of Physics
History: Received 22 September 2006; accepted 22 November 2006; published 27 December 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/244110/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • YEAR: 2006

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PUBLICATION DATA

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