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Volumn 16, Issue , 2005, Pages 225-253

VII. Computation of reaction mechanisms and dynamics in photobiology

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EID: 27744478972     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s1380-7323(05)80024-x     Document Type: Review
Times cited : (5)

References (104)
  • 11
    • 85030741162 scopus 로고    scopus 로고
    • note
    • We use the term "absolute minima" because these are clearly not local minima in the usual sense of the word-the gradient vector of the adiabatic electronic state is ill defined at a conical intersection geometry.
  • 27
    • 85030747240 scopus 로고    scopus 로고
    • note
    • The notation we use for state-averaged CASSCF is that SA-n-CAS(x/y) is a calculation with an active space of x electrons in y orbitals where the orbitals are determined to minimize the energy of an equally weighted average of the n lowest electronic states of the desired spin symmetry (typically singlet).
  • 104
    • 85030744871 scopus 로고    scopus 로고
    • J. J. P. Stewart, (Fujitsu Limited, Tokyo, Japan, 1999)
    • J. J. P. Stewart, (Fujitsu Limited, Tokyo, Japan, 1999).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.