Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: Comparison between single- and multi-reference computational results for antiaromtic molecules

Theoretical Chemistry Accounts

Volumn 130, Issue 4-6, 2011, Pages 749-763

  Saito, Toru ^a   Nishihara, Satomichi ^a   Yamanaka, Shusuke ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Yamada, Satoru ^a   Isobe, Hiroshi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a,b  

^a OSAKA UNIVERSITY   (Japan)

^b TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

Approximate spin projection procedure; Diradical character; Multireference coupled cluster; Spin contamination

Indexed keywords

EID: 81855183251     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0941-9     Document Type: Article

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