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Theoretical methods are reported for ab initio calculations of the adiabatic (Born–Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. A...

Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

J. Chem. Phys. 121, 9313 (2004); doi:10.1063/1.1804174

Issue Date: 15 November 2004

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Guntram Rauhut
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for molecules of up to ten atoms. Speedups in computer time of about four orders of magnitude in comparison to standard implementations were achieved. Effects due to introduced approximations—within the computation of the potential—on fundamental modes obtained from vibrational self-consistent field and vibrational configuration interaction calculations are discussed. Benchmark calculations are provided for formaldehyde and 1,2,5-oxadiazole (furazan). ©2004 American Institute of Physics.
History: Received 23 July 2004; accepted 16 August 2004
Permalink: http://link.aip.org/link/?JCPSA6/121/9313/1
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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
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.25.Qm
    Electron-correlation calculations for polyatomic molecules
  • YEAR: 2004

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PUBLICATION DATA

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