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Volumn 23, Issue 5, 2002, Pages 576-583

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

Author keywords

Acetylene; Analytic gradients for excited states; H2CO; Reduced gradient following; Saddle point search

Indexed keywords


EID: 0037089482     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10054     Document Type: Article
Times cited : (42)

References (56)
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    • Schlegel, H.B.1
  • 3
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    • Methods of Electronic Structure Theory
    • 3 Shavitt, I. In Methods of Electronic Structure Theory ; Schaefer III, H. F., Ed.; Plenum Press: New York, 1977, p. 189.
    • (1977) , pp. 189
    • Shavitt, I.1
  • 11
    • 0003418036 scopus 로고
    • Modern Electronic Structure Theory Part I
    • 11 Shepard, R. In Modern Electronic Structure Theory Part I ; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995, p. 345.
    • (1995) , pp. 345
    • Shepard, R.1
  • 20
    • 85120587476 scopus 로고    scopus 로고
    • 20 Quapp, W. in http://www.mathematik.uni‐leipzig.de/MI/quapp/mrgf.html.
    • Quapp, W.1
  • 55
    • 0003919080 scopus 로고
    • Constants of Diatomic Molecules
    • 55 Huber, K. P. ; Herzberg, G. Constants of Diatomic Molecules ; Van Nostrand Reinhold: New York, 1979.
    • (1979)
    • Huber, K.P.1    Herzberg, G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.