Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 714-726

  Koslowski, Axel ^a   Beck, Michael E ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Analytic gradient; Distinct row table; Fullerene C76 triplet states; Graphical unitary group approach; Loop construction

Indexed keywords

COMPUTATIONAL GEOMETRY; ELECTRON ENERGY LEVELS; FULLERENES; MOLECULAR DYNAMICS; OPTIMIZATION;

MOLECULAR ORBITALS;

MOLECULAR ORIENTATION;

EID: 0037473489     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10210     Document Type: Article

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