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Volumn 115, Issue 4, 2006, Pages 227-245

Ab initio calculation of molecular chiroptical properties

Author keywords

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Indexed keywords


EID: 33645726133     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0001-4     Document Type: Review
Times cited : (370)

References (209)
  • 12
    • 0002419099 scopus 로고    scopus 로고
    • Lipkowitz KB, Boyd DB (eds), Chap. 2. VCH Publishers, New York
    • Crawford TD, Schaefer HF (2000) In: Lipkowitz KB, Boyd DB (eds) Reviews in Computational Chemistry, vol 14, Chap. 2. VCH Publishers, New York, pp 33-136
    • (2000) Reviews in Computational Chemistry , vol.14 , pp. 33-136
    • Crawford, T.D.1    Schaefer, H.F.2
  • 62
    • 0004066445 scopus 로고    scopus 로고
    • Vrije Universiteit, Amsterdam
    • Amsterdam Density Functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, http://www.scm.com
    • Theoretical Chemistry
  • 81
    • 33645702040 scopus 로고    scopus 로고
    • note
    • The lack of equivalence between the length- and velocity-gauge representations of the Rosenfeld tensor for truncated coupled cluster models arises because of the lack of variational optimization of the underlying molecular orbitals, and, thus the same problem will arise for perturbation theory and multireference configuration interaction models. This problem has been addressed by Pedersen and Koch, who, in Ref. [73], developed a gauge-invariant form of coupled cluster theory through the optimized coupled cluster (OCC) approach
  • 184
    • 33645721079 scopus 로고    scopus 로고
    • note
    • Vibrational ROA CIDs are defined as the difference in scattering intensity of right and left circularly polarized light, arbitrarily opposite to that of VCD and ECD, which make use of rotatory strengths as a difference in left and right circularly polarized light absorption
  • 186
    • 0001668590 scopus 로고
    • Marx E (ed). Akademische, Leipzig
    • Placzek G (1934) In: Marx E (ed) Handbuch der Radiologie. Akademische, Leipzig, No. 2, p 205
    • (1934) Handbuch der Radiologie , vol.2 , pp. 205
    • Placzek, G.1
  • 207


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.