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Volumn 121, Issue 19, 2004, Pages 9257-9269

Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; EQUATIONS OF MOTION; GROUND STATE; HAMILTONIANS; MATHEMATICAL MODELS;

EID: 10844232947     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1805494     Document Type: Article
Times cited : (361)

References (109)
  • 30
    • 4944241058 scopus 로고    scopus 로고
    • unpublished
    • J. Gauss (unpublished); see Y. J. Bomble, K. W. Sattelmeyer, J. F. Stan-ton, and J. Gauss, J. Chem. Phys. 121, 5236 (2004).
    • Gauss, J.1
  • 69
    • 0003418036 scopus 로고
    • edited by D. R. Yarkony World Scientific, Singapore
    • For a general review of analytic derivative techniques see: P. Pulay, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), vol. 2.
    • (1995) Modern Electronic Structure Theory , vol.2
    • Pulay, P.1
  • 81
    • 10844238352 scopus 로고    scopus 로고
    • note
    • Note that in the EOM-CC treatment Ω usually comprises also an additional constant (contribution from the CC ground state to the excited state) whose inclusion, however, has no effect on the computed excitation energies.
  • 82
    • 85052275077 scopus 로고    scopus 로고
    • note
    • T\0〉 vanish, hence determinant |0〉 is decoupled from the excited determinants in the resulting matrix.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.