A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods

Chemical Physics Letters

Volumn 498, Issue 4-6, 2010, Pages 253-258

  Saito, Toru ^a   Nishihara, Satomichi ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Yamanaka, Shusuke ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMERIZATION; BARRIER HEIGHTS; BRUECKNER; CYCLOBUTADIENES; DENSITY-FUNCTIONAL METHODS; NATURAL ORBITALS; PERTURBATIVE TRIPLE EXCITATIONS; SPIN CONTAMINATION; SPIN PROJECTIONS;

BUTADIENE;

EID: 77957315845     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.08.081     Document Type: Article

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