메뉴 건너뛰기




Volumn 108, Issue 7, 1998, Pages 2791-2800

Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000885143     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475670     Document Type: Article
Times cited : (185)

References (68)
  • 3
    • 22244472870 scopus 로고
    • R. D. Shelton, A. H. Nielsen, and W. H. Fletcher, J. Chem. Phys. 21, 2178 (1953); 22, 1791(E) (1954).
    • (1954) J. Chem. Phys. , vol.22
  • 27
    • 0000189651 scopus 로고
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993); see also P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, ibid. 98, 11623 (1994) for the slightly modified parameters commonly used.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 28
    • 33751157732 scopus 로고
    • for the slightly modified parameters commonly used
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993); see also P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, ibid. 98, 11623 (1994) for the slightly modified parameters commonly used.
    • (1994) J. Chem. Phys. , vol.98 , pp. 11623
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 30
    • 85034306183 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.
  • 54
    • 36549092221 scopus 로고
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401(E) (1988); G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
    • (1987) J. Chem. Phys. , vol.86 , pp. 7041
    • Noga, J.1    Bartlett, R.J.2
  • 55
    • 36549092221 scopus 로고
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401(E) (1988); G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
    • (1988) J. Chem. Phys. , vol.89
  • 62
    • 0001965728 scopus 로고    scopus 로고
    • S. Carter and N. C. Handy, J. Mol. Spectrosc. 179, 65 (1996); S. Carter, N. C. Handy, and J. Demaison, Mol. Phys. 90, 729 (1997); see also D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996); the initial force field was taken from J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
    • (1996) J. Mol. Spectrosc. , vol.179 , pp. 65
    • Carter, S.1    Handy, N.C.2
  • 63
    • 0000743822 scopus 로고    scopus 로고
    • S. Carter and N. C. Handy, J. Mol. Spectrosc. 179, 65 (1996); S. Carter, N. C. Handy, and J. Demaison, Mol. Phys. 90, 729 (1997); see also D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996); the initial force field was taken from J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
    • (1997) Mol. Phys. , vol.90 , pp. 729
    • Carter, S.1    Handy, N.C.2    Demaison, J.3
  • 64
    • 0001560070 scopus 로고    scopus 로고
    • S. Carter and N. C. Handy, J. Mol. Spectrosc. 179, 65 (1996); S. Carter, N. C. Handy, and J. Demaison, Mol. Phys. 90, 729 (1997); see also D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996); the initial force field was taken from J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
    • (1996) J. Chem. Phys. , vol.104 , pp. 480
    • Burleigh, D.C.1    McCoy, A.B.2    Sibert III, E.L.3
  • 65
    • 0008964930 scopus 로고
    • S. Carter and N. C. Handy, J. Mol. Spectrosc. 179, 65 (1996); S. Carter, N. C. Handy, and J. Demaison, Mol. Phys. 90, 729 (1997); see also D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996); the initial force field was taken from J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
    • (1993) J. Mol. Spectrosc. , vol.160 , pp. 105
    • Martin, J.M.L.1    Lee, T.J.2    Taylor, P.R.3
  • 66
    • 0031555977 scopus 로고    scopus 로고
    • G. S. Yan, H. Xian, and D. Q. Xie, Chem. Phys. Lett. 271, 157 (1997); the initial force field was taken from J. M. L. Martin, P. R. Taylor, and T. J. Lee, ibid. 205, 535 (1993).
    • (1997) Chem. Phys. Lett. , vol.271 , pp. 157
    • Yan, G.S.1    Xian, H.2    Xie, D.Q.3
  • 67
    • 0001431190 scopus 로고
    • G. S. Yan, H. Xian, and D. Q. Xie, Chem. Phys. Lett. 271, 157 (1997); the initial force field was taken from J. M. L. Martin, P. R. Taylor, and T. J. Lee, ibid. 205, 535 (1993).
    • (1993) Chem. Phys. Lett. , vol.205 , pp. 535
    • Martin, J.M.L.1    Taylor, P.R.2    Lee, T.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.