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Volumn 109, Issue 11, 1998, Pages 4171-4181

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000458644     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477023     Document Type: Review
Times cited : (261)

References (78)
  • 30
    • 22244436214 scopus 로고    scopus 로고
    • ab
    • ab.
  • 59
    • 85034536623 scopus 로고    scopus 로고
    • and a modified version of the ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Jørgensen, and P. R. Taylor)
    • VPROPS (P. R. Taylor), and a modified version of the ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Jørgensen, and P. R. Taylor).
    • VPROPS
    • Taylor, P.R.1
  • 74
    • 0002051156 scopus 로고    scopus 로고
    • Analytic evaluation of second derivatives of the energy: Computational strategies for the CCSD and CCSD(T) approximations
    • in Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett of World Scientific, Singapore
    • J. F. Stanton and J. Gauss, Analytic evaluation of second derivatives of the energy: Computational strategies for the CCSD and CCSD(T) approximations, in Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett, volume 3 of Recent Advances in Computational Chemistry (World Scientific, Singapore, 1997), pp. 49-79.
    • (1997) Recent Advances in Computational Chemistry , vol.3 , pp. 49-79
    • Stanton, J.F.1    Gauss, J.2
  • 77
    • 22244465178 scopus 로고    scopus 로고
    • The UHF stability analysis was performed using ACES II, while the ROHF stability analysis was obtained using PSI and allowed only spin-conserving rotations
    • The UHF stability analysis was performed using ACES II, while the ROHF stability analysis was obtained using PSI and allowed only spin-conserving rotations.
  • 78
    • 22244433118 scopus 로고    scopus 로고
    • A preliminary investigation indicates that the analytic ROHF second derivatives are not rapidly varying as a function of nuclear configuration, as would be expected for cases where anomalous vibrational frequencies are directly driven by Hartree-Fock instabilities
    • A preliminary investigation indicates that the analytic ROHF second derivatives are not rapidly varying as a function of nuclear configuration, as would be expected for cases where anomalous vibrational frequencies are directly driven by Hartree-Fock instabilities.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.