Optimization of conical intersections with floating occupation semiempirical configuration interaction wave functions

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4679-4689

  Toniolo, A ^a   Ben Nun, M ^a   Martinez T J ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ELECTRONIC STRUCTURE THEORY; MINIMAL ENERGY CONICAL INTERSECTIONS; SEMIEMPIRICAL METHODS;

ALGORITHMS; BENZENE; CHROMOPHORES; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; ETHYLENE; FUNCTIONS; MOLECULES; OPTIMIZATION; PROTEINS;

MOLECULAR STRUCTURE;

EID: 0037046714     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014289y     Document Type: Article

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