PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods

Journal of Computational Chemistry

Volumn 23, Issue 16, 2002, Pages 1601-1622

  Repasky, Matthew P ^a   Chandrasekhar, Jayaraman ^a,b   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

^b NEUROGEN CORPORATION   (United States)

Author keywords

Composite ab initio; Heats of formation; NDDO; PM3; Semiempirical MO

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS; COMPUTER SOFTWARE; HYDROCARBONS; IONIZATION; ISOMERIZATION; ISOMERS;

REPULSIVE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 0036889839     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10162     Document Type: Article

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