Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

Journal of Computational Chemistry

Volumn 24, Issue 11, 2003, Pages 1291-1304

  Thompson, Jason D ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Dipole moment; Partial atomic charge; Population analysis; Semiempirical theory

Indexed keywords

AROMATIC COMPOUNDS; ATOMS; CALCULATIONS; CHEMICAL BONDS; MAGNETIC MOMENTS; MOLECULES; NITROGEN; OXYGEN; PROBABILITY DENSITY FUNCTION;

DIPOLE MOMENTS; HYBRID DENSITY FUNCTIONAL THEORY; PARAMETERIZATION; POPULATION ANALYSIS; SEMIEMPIRICAL MOLECULAR ORBITAL THEORY; SEMIEMPIRICAL THEORY;

ELECTRON ENERGY LEVELS;

EID: 0038115259     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10244     Document Type: Article

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