Density-based partitioning methods for ground-state molecular calculations

Journal of Physical Chemistry A

Volumn 118, Issue 36, 2014, Pages 7623-7639

  Nafziger, Jonathan ^a   Wasserman, Adam ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; GROUND STATE;

CORRELATION ERRORS; DELOCALIZATIONS; DENSITY-BASED; EFFICIENT STRATEGY; ELECTRONEGATIVITY EQUALIZATION; HOMONUCLEAR DIATOMIC MOLECULES; MOLECULAR CALCULATIONS; PARTITIONING METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84926440703     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp504058s     Document Type: Article

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