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Volumn 107, Issue 19, 1997, Pages 7943-7950

A new spin-restricted triple excitation correction for coupled cluster theory

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Indexed keywords


EID: 0004446139     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475081     Document Type: Article
Times cited : (29)

References (55)
  • 4
    • 0001039562 scopus 로고
    • No. 2 in Advanced Series in Physical Chemistry, edited by D. R. Yarkony World Scientific, Singapore, Chap. 16
    • R. J. Bartlett, in Modern Electronic Structure Theory, No. 2 in Advanced Series in Physical Chemistry, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Chap. 16, p. 1047.
    • (1995) Modern Electronic Structure Theory , pp. 1047
    • Bartlett, R.J.1
  • 10
    • 85045822333 scopus 로고
    • E
    • R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990); 167, 609(E) (1990).
    • (1990) Chem. Phys. Lett. , vol.167 , pp. 609
  • 31
    • 85033160465 scopus 로고    scopus 로고
    • note
    • It has been shown that for a number of ROHF-based perturbation theories, spin contamination is often eliminated for lower-order energies, and significantly reduced for higher-order energies. ROHF-CCSD energies have been shown to be completely spin projected, as well, though the spin contamination which still exists in the wavefunction can indirectly affect the energy; that is, the ROHF-CCSD energy will differ from that obtained from a completely spin-adapted approach. However, Stanton (Ref. 53) has questioned the significance of this difference for ground state properties.
  • 43
    • 85033189056 scopus 로고    scopus 로고
    • note
    • Iα amplitudes are classified as double excitations due to interacting space arguments. This type of analysis for the higher-excitation amplitudes leads to similar conclusions and is discussed in Ref. 54.
  • 46
    • 85033185588 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Georgia
    • T. D. Crawford, Ph.D. thesis, University of Georgia, 1996.
    • (1996)
    • Crawford, T.D.1
  • 47
    • 85033159821 scopus 로고    scopus 로고
    • note
    • ST, then a ZAPT-based CCSD+T(CCSD) method (cf. Ref. 13) would result.
  • 48
    • 85033173848 scopus 로고    scopus 로고
    • unpublished notes
    • D. Jayatilaka (unpublished notes).
    • Jayatilaka, D.1
  • 52
    • 85033166932 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
    • J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.