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Volumn 55, Issue 3, 1999, Pages 709-718

A fully ab initio quartic force field of spectroscopic quality for SO3

Author keywords

Coupled cluster; Density functional; Inner polarization; SO3; Spectroscopic quality

Indexed keywords


EID: 0000708047     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(98)00271-6     Document Type: Article
Times cited : (31)

References (59)
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    • S. Carter, N.C. Handy, J. Mol. Spectrosc. 179 (1996) 65. S. Carter, N.C. Handy, J. Demaison, Mol. Phys. 90 (729) (1997); see also D.C. Burleigh, A.B. McCoy, E.L. Sibert III, J. Chem. Phys. 104 (1996) 480. The initial force field was taken from Ref. [2].
    • (1997) J. Demaison, Mol. Phys. , vol.90 , Issue.729
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    • S. Carter, N.C. Handy, J. Mol. Spectrosc. 179 (1996) 65. S. Carter, N.C. Handy, J. Demaison, Mol. Phys. 90 (729) (1997); see also D.C. Burleigh, A.B. McCoy, E.L. Sibert III, J. Chem. Phys. 104 (1996) 480. The initial force field was taken from Ref. [2].
    • (1996) J. Chem. Phys. , vol.104 , pp. 480
    • Burleigh, D.C.1    McCoy, A.B.2    Sibert III, E.L.3
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    • unpublished work quoted in: C.W. Bauschlicher, H. Partridge
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    • with contributions from J. Almlöf, R.D. Amos, A. Berning, M.J.O. Deegan, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K.A. Peterson, R.M. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H. Stoll, T. Thorsteinsson, and D. L. Cooper
    • MOLPRO 96.4 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, A. Berning, M.J.O. Deegan, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K.A. Peterson, R.M. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
    • MOLPRO 96.4 is a Package of Ab Initio Programs
    • Werner, H.-J.1    Knowles, P.J.2
  • 25
    • 85034542984 scopus 로고    scopus 로고
    • note
    • Without the tripu patch, all open-shell CCSD(T) energies in cases with more than one doubly occupied orbital in any given irreducible representation are in error. The scfpr0 patch is required to permit sufficiently tight SCF convergence criteria to guarantee an accuracy of 12 decimal places in the CCSD and CCSD(T) energies.
  • 26
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    • with contributions from J. Almlöf, R.D. Amos, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, A.W. Lloyd, W. Meyer, A. Nicklass, K.A. Peterson, R.M. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson
    • H.-J. Werner, P.J. Knowles, MOLPRO 97.3, a package of ab initio programs, with contributions from J. Almlöf, R.D. Amos, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, A.W. Lloyd, W. Meyer, A. Nicklass, K.A. Peterson, R.M. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson.
    • MOLPRO 97.3, a Package of Ab Initio Programs
    • Werner, H.-J.1    Knowles, P.J.2
  • 48
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    • A. Kaldor, A.G. Maki, J. Mol. Struct. 15 (1973) 123; see also: N.J. Brassington, H.G.M. Edwards, D.W. Farwell, D.A. Long, H.R. Mansour, J. Raman Spectrosc. 7 (1978) 154.
    • (1973) J. Mol. Struct. , vol.15 , pp. 123
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    • A.D. Becke, J. Chem. Phys. 98 (1993) 5648; see also P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623 for the slightly modified parameters commonly used.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 53
    • 0000189651 scopus 로고    scopus 로고
    • for the slightly modified parameters commonly used
    • A.D. Becke, J. Chem. Phys. 98 (1993) 5648; see also P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623 for the slightly modified parameters commonly used.
    • J. Phys. Chem. , vol.98 , Issue.1994 , pp. 11623
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.