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Volumn 120, Issue 1, 2004, Pages 175-185

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER (CC) MODELS; OPTICAL SPECTROSCOPY;

EID: 0942299406     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630018     Document Type: Article
Times cited : (317)

References (102)
  • 11
    • 0011308129 scopus 로고    scopus 로고
    • Single reference coupled cluster and perturbation theories of electronic excitation energies
    • edited by R.J. Bartlett (World Scientific, Singapore)
    • M. Head-Gordon and T.J. Lee, "Single reference coupled cluster and perturbation theories of electronic excitation energies," in Modern Ideas in Coupled Cluster Theory, edited by R.J. Bartlett (World Scientific, Singapore, 1997).
    • (1997) Modern Ideas in Coupled Cluster Theory
    • Head-Gordon, M.1    Lee, T.J.2
  • 14
    • 0041364640 scopus 로고    scopus 로고
    • 3 radical revisited: A theoretical investigation of potential energy surfaces and conical intersections
    • ACS, Washington, DC
    • 3 radical revisited: A theoretical investigation of potential energy surfaces and conical intersections," in ACS Symposium Series (ACS, Washington, DC, 2002), Vol. 828, pp. 65-92.
    • (2002) ACS Symposium Series , vol.828 , pp. 65-92
    • Wladyslawski, M.1    Nooijen, M.2
  • 21
    • 0942298992 scopus 로고    scopus 로고
    • note
    • The rank of a linear operator A acting in a carrier space S equals to the dimensionality of the image space span{Ax}, x ε S. Note that the following alternative representation of the excitation operator from Eq. (3): R′ (f)≡|f〉〈0|+A(1̂-|0〉〈0|), where A is any operator, does not ensure the unit rank of the operator R(f)|g〈 = |f〉〈0|g〈 = 0, R′(f)〈〉g〉 = |f〈〉0|g〉 + A(1̂|g〉 - |0〉〈0〈|g〉)=A|g) for any state g〉 |0〉. Note that the operators R(f) and R′(f) act differently on |0̃〈, and that R′(f) does not satisfy Eqs. (5) and (6).
  • 22
    • 0942266434 scopus 로고    scopus 로고
    • note
    • ff′|0〉〈0|.
  • 24
    • 0942288123 scopus 로고    scopus 로고
    • note
    • i.
  • 30
    • 0942288126 scopus 로고    scopus 로고
    • note
    • + are ionizing or electron attaching.
  • 31
    • 0942288125 scopus 로고    scopus 로고
    • note
    • 6 for the CISD and the CCSD models). Practically, however, the truncated EOM-CC model is superior to the CI truncated at the same level because effects of higher excitations are "folded in" through the similarity transformation (21) into the effective Hamiltonian H̄. The role of the similarity transformation is to achieve more compact representation of vectors R̃,L̃. For example, if T is not truncated and is a solution of CC equations in a full multielectron space, the reference determinant |0̃〉 is an eigenstate of H̄ with the exact eigenvalue.
  • 52
    • 0942288124 scopus 로고    scopus 로고
    • note
    • s = 1/2 determinants. This procedure yields doublets and low-spin components of quartet states.
  • 53
    • 0942298998 scopus 로고    scopus 로고
    • note
    • This feature is not present in most of the available EOM-CCSD implementations. We have found this type of calculation to be very helpful in testing the correctness of our implementation of the EOM-SF methods.
  • 55
    • 0004040381 scopus 로고
    • J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, and R.J. Bartlett, ACES II, 1993. The package also contains modified versions of the MOLECULE OAUSSIAN 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.
    • (1993) ACES II
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 58
    • 0942266437 scopus 로고    scopus 로고
    • note
    • We used the functional composed of the equal mixture of the following exchange and correlation parts: 50% Hartree-Fock+8% Slater + 42% Becke for exchange, and 19% VWN + 81% LYP for correlation.
  • 60


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.