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A second quantization formulation of multimode dynamics
A new formalism for calculating and analyzing many-mode quantum dynamics is presented. The formalism is similar in spirit to the second quantization formulation of electronic structure theory. The sim...
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Path integral hybrid Monte Carlo (PIHMC) algorithm for strongly correlated Bose fluids has been developed. This is an extended version of our previous method [S. Miura and S. Okazaki, Chem. Phys. Lett...

Vibrational coupled cluster theory

J. Chem. Phys. 120, 2149 (2004); doi:10.1063/1.1637579

Issue Date: 1 February 2004

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Ove Christiansen
Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark
The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on calculation of anharmonic frequencies for a three-mode model system and a formaldehyde quartic force field. The VCC method is compared to vibrational self-consistent-field, vibrational Møller–Plesset perturbation theory, and vibrational configuration interaction (VCI). A VCC calculation typically gives higher accuracy than a corresponding VCI calculation with the same number of parameters and the same formal operation count.©2004 American Institute of Physics.
History: Received 16 September 2003; accepted 7 November 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/2149/1
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EDITORIALLY RELATED

  1. A second quantization formulation of multimode dynamics
    Ove Christiansen
    J. Chem. Phys. 120, 2140 (2004)

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • YEAR: 2004

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PUBLICATION DATA

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