메뉴 건너뛰기




Volumn 121, Issue 19, 2004, Pages 9461-9473

The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; BIREFRINGENCE; CORRELATION METHODS; ELECTRIC EXCITATION; FREQUENCIES; MAGNETIC FIELD EFFECTS;

EID: 10844295119     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1805491     Document Type: Article
Times cited : (16)

References (81)
  • 17
    • 0001039562 scopus 로고
    • edited by D. R. Yarkony World Scientific, Singapore
    • R. J. Bartlett, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 1047.
    • (1995) Modern Electronic Structure Theory , pp. 1047
    • Bartlett, R.J.1
  • 18
    • 0000111526 scopus 로고    scopus 로고
    • edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, and P. R. Schreiner Wiley, New York
    • J. Gauss, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, and P. R. Schreiner (Wiley, New York, 1998), p. 615.
    • (1998) Encyclopedia of Computational Chemistry , pp. 615
    • Gauss, J.1
  • 26
    • 36549092221 scopus 로고
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); ibid. 89, 3401 (E) (1988).
    • (1988) J. Chem. Phys. , vol.89
  • 48
    • 10844253623 scopus 로고    scopus 로고
    • Ph.D. thesis, Aarhus University, Århus, Denmark
    • F. Pawlowski, Ph.D. thesis, Aarhus University, Århus, Denmark, 2004.
    • (2004)
    • Pawlowski, F.1
  • 72
    • 3442896400 scopus 로고
    • It should be noted that sufficient convergence in the CCSDT calculations is only achieved by including triple excitation amplitudes into the DIIS extrapolation procedure, something most often not done due to the additional storage requirement. Care is also required when using perturbed canonical orbitals [J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Letters, 200, 1 (1992)], as numerical instabilities might spoil the required convergence. All calculations have been therefore performed with either the standard choice for perturbed orbitals (CCSD, CC3, CCSDT) or imposing the canonicity condition only on the occupied-occupied block of the perturbed Fock matrix [CCSD(T)].
    • (1992) Chem. Phys. Letters , vol.200 , pp. 1
    • Watts, J.D.1    Gauss, J.2    Bartlett, R.J.3
  • 79
    • 10844274477 scopus 로고    scopus 로고
    • It should be noted that due to the used frozen-core approximation, a slight difference between the orbital-relaxed and unrelaxed results should persist even at the FCI level
    • It should be noted that due to the used frozen-core approximation, a slight difference between the orbital-relaxed and unrelaxed results should persist even at the FCI level.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.