Energetics of 1,n-didehydro-polyene diradicals and performance of reduced multireference coupled-cluster method

International Journal of Quantum Chemistry

Volumn 109, Issue 14, 2009, Pages 3305-3314

  Li, Xiangzhu ^a   Paldus, Josef ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

Coupled cluster methods; Diradicals; Quasi degeneracy; Singlet triplet splitting

Indexed keywords

CCSD; COUPLED CLUSTER METHODS; DIRADICALS; EXTERNAL SOURCES; MULTI REFERENCE; OPTIMAL GEOMETRY; QUASI-DEGENERACY; SINGLET-TRIPLET SPLITTING; SPIN MULTIPLICITY; TRIPLET STATE;

WAVE FUNCTIONS;

ORGANIC COMPOUNDS;

EID: 70349549940     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22186     Document Type: Conference Paper

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