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Volumn 101, Issue 10, 1994, Pages 8938-8944

Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method

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[No Author keywords available]

Indexed keywords


EID: 36448999561     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.468022     Document Type: Article
Times cited : (543)

References (73)
  • 13
    • 85034918931 scopus 로고    scopus 로고
    • The SAC-CI method of Nakatsuji and co-workers may also be viewed as an approximate EOM-CCSD procedure
  • 17
    • 85034930629 scopus 로고    scopus 로고
    • In Eq. (3) and throughout this paper, we adhere to the convention that i,j,k,… represent spin orbitals that are occupied in [formula omitted] while a,b,c,… correspond to virtual orbitals. The indices p,q,r,… are reserved for cases in which the orbital may be either occupied or unoccupied in [formula omitted]
  • 35
    • 84976541523 scopus 로고
    • Also equivalent to EOMIP-CCSD is the “coupled cluster Green's function” of Nooijen and Snyders, which has also been implemented computationally The latter work is notable in that it presents a discussion of the wave function representation, reduced density matrices, and transition strengths associated with the method and is the pioneering effort to calculate properties other than the energy with this approach
    • (1993) Int. J. Quantum Chem. , vol.48 , pp. 15
    • Nooijen, M.1    Snijders, J.G.2
  • 47
    • 84950562037 scopus 로고    scopus 로고
    • ACES II
    • an ah initio program system, authored by J. R Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett. 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. Jo/rgensen, and P. R. Taylor, and the PROPS property integral code of P. R. Taylor
  • 49
    • 85034927016 scopus 로고    scopus 로고
    • Spin orbital expressions are the most general equations that are suitable for computational implementation, but calculations based literally on these equations are not efficient when [formula omitted] is a closed shell singlet. Accordingly, the program has been written in terms of spin adapted quantities for this case, while a spin orbital framework is used for open-shell reference states
  • 61
    • 85034925993 scopus 로고    scopus 로고
    • For a review, see Ref. 50
  • 62
    • 0011928343 scopus 로고
    • A related approach is electron propagator theory which has been applied by Ortiz to problems of this type [see, for example
    • (1993) J. Chem. Phys. , vol.99 , pp. 6727
    • Ortiz, J.V.1
  • 66
    • 0000400562 scopus 로고
    • The DZP basis used here is based on the double-zeta contractions of Dunning
    • (1970) J. Chem. Phys. , vol.58 , pp. 2823
    • Dunning, T.H.1
  • 73
    • 85034919231 scopus 로고    scopus 로고
    • Computational requirements for EOMIP-CCSD are nearly the same as those of (0,1) sector FSMRCC calculations, which have been discussed at length in Ref. 36


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.