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Volumn 127, Issue 11, 2007, Pages

Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO (A Π1)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; EXTRAPOLATION; SCALING LAWS; SPECTROSCOPIC ANALYSIS;

EID: 34748878794     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768356     Document Type: Article
Times cited : (45)

References (53)
  • 8
    • 34748882708 scopus 로고    scopus 로고
    • Advanced Series in Physical Chemistry, edited by W.Domcke, D. R.Yarkony, and H.Köppel (World Scientific, Singapore
    • A. J. C. Varandas, in Conical Intersections: Electronic Structure, Spectroscopy and Dynamics, Advanced Series in Physical Chemistry, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004), Chap., p. 91.
    • (2004) Conical Intersections: Electronic Structure, Spectroscopy and Dynamics , pp. 91
    • Varandas, A.J.C.1
  • 21
    • 0002189364 scopus 로고    scopus 로고
    • edited by P. v. R.Scleyer, N. L.Allinger, T.Clark, J.Gesteiger, P. A.Kolman, and H. F.Schaefer III (Wiley, Chichester
    • T. H. Dunning, Jr., K. A. Petersson, and D. E. Woon, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Scleyer, N. L. Allinger, T. Clark, J. Gesteiger, P. A. Kolman, and, H. F. Schaefer III, (Wiley, Chichester, 1998), p. 88.
    • (1998) Encyclopedia of Computational Chemistry , pp. 88
    • Dunning Jr. T., H.1    Petersson, K.A.2    Woon, D.E.3
  • 22
    • 34748853395 scopus 로고    scopus 로고
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
  • 41
    • 34748883331 scopus 로고    scopus 로고
    • H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.6, a package of ab initio programs, 2003; see http://www.molpro.net
    • (2003)
    • Werner, H.-J.1    Knowles, P.J.2    Lindh, R.3
  • 42
    • 34748923199 scopus 로고    scopus 로고
    • H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.6, a package of ab initio programs, 2003; see http://www.molpro.net
  • 43
    • 0003622711 scopus 로고
    • edited by B. O.Roos (Springer-Verlag, Berlin
    • P. R. Taylor, in Lecture Notes in Chemistry, edited by, B. O. Roos, (Springer-Verlag, Berlin, 1992), p. 406.
    • (1992) Lecture Notes in Chemistry , pp. 406
    • Taylor, P.R.1
  • 44
    • 0003919080 scopus 로고
    • Molecular Spectra and Molecular Structure Vol. IV (Van Nostrand, New York
    • K. P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. IV (Van Nostrand, New York, 1979).
    • (1979) Constants of Diatomic Molecules
    • Huber, K.P.1    Herzberg, G.2
  • 49
    • 34748873488 scopus 로고    scopus 로고
    • CP-655
    • R. J. LeRoy, LEVEL 7.5, A computer program for solving the radial Schrödinger equation for bound and quasibound levels; University of Waterloo Chemical Physics Research Report No. CP-655, 2002.
    • (2002)
    • Leroy, R.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.