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Volumn 35, Issue C, 1999, Pages 111-148

Dispersion coefficients for second hyperpolarizabilities using coupled cluster cubic response theory

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EID: 24944522875     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0065-3276(08)60458-X     Document Type: Chapter
Times cited : (15)

References (60)
  • 1
    • 77956785674 scopus 로고
    • (English translation Soviet Phys. Uspekhi 3 (1960) 320.).
    • Zubarev D.N. Usp. Fiz. Nauk 71 (1960) (English translation Soviet Phys. Uspekhi 3 (1960) 320.).
    • (1960) Usp. Fiz. Nauk , vol.71
    • Zubarev, D.N.1
  • 35
    • 85064187317 scopus 로고    scopus 로고
    • In the notation used in Ref, 31] the effective frequencies w2 L2 w3L 3 w4 L4 were denoted as Q 2, Q 3 and Q 4
    • 4 L4 were denoted as Q 2, Q 3 and Q 4
  • 45
    • 33746614482 scopus 로고
    • R. A. Kendall, T. H. Dunning and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994). D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). The basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, 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, USA, and funded by the U.S. Department of Energy. PNL is a multiprogram laboratory operated by Batelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
    • Dunning T.H. J. Chem. Phys. 90 (1989) 1007 R. A. Kendall, T. H. Dunning and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994). D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). The basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, 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, USA, and funded by the U.S. Department of Energy. PNL is a multiprogram laboratory operated by Batelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 56
    • 85064188296 scopus 로고    scopus 로고
    • The pointwise given MCSCF results for zero point vibrational corrections for the ESHG hyperpolarizability were added to the CCSD results obtained from the dispersion coefficients and than fitted to a fourth-order polynomial in w2 L2
    • 2 L2.


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