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A general model-space coupled-cluster method using a Hilbert-space approach
An extension of the recently reported multireference coupled-cluster method [L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 91, 6187 (1989)] to the general incomplete model space is ...
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An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2

J. Chem. Phys. 92, 568 (1990); doi:10.1063/1.458407

Issue Date: 1 January 1990

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Gustavo E. Scuseria, Tracy P. Hamilton, and Henry F. Schaefer III
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
The full coupled cluster singles, doubles, and triples (CCSDT) model for molecular electronic structure theory has been used in conjunction with two less complete coupled cluster methods (CCSD, CCSDT-1) to predict the equilibrium bond distances and harmonic vibrational frequencies of a family of closed-shell ground state diatomic molecules. The results are compared with the configuration interaction method including all single, double, triple, and quadruple excitations (CISDTQ) and experiment. With previous CCSDT results for HF, OH−, N2, and CO, the present work provides a realistic assessment of the CCSDT method. The BeO molecule in particular places great demands on the theory, and the linearized triple excitation model CCSDT-1 fails badly. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 21 June 1989; accepted 26 September 1989
Permalink: http://link.aip.org/link/?JCPSA6/92/568/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 33.10.Cs
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Calculational methods (including new theoretical techniques and applications of group theory)
  • 33.10.Gx
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Vibrational analysis
  • YEAR: 1990

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (30)
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