Towards a "next generation" neglect of diatomic differential overlap based semiempirical molecular orbital technique

Theoretical Chemistry Accounts

Volumn 110, Issue 4, 2003, Pages 254-266

  Winget, Paul ^a   Selçuki, Cenk ^a   Horn, Anselm H C ^a   Martin, Bodo ^a   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

AM1; MNDO d; Modified neglect of differential overlap; Molecular orbital theory; PM3

Indexed keywords

HYDROGEN; NITROGEN; PHOSPHORUS; TRANSITION ELEMENT;

ANALYTICAL ERROR; BINDING AFFINITY; CHEMICAL INTERACTION; CONFORMATION; DATA ANALYSIS; DENSITY; DIATOM; DISPERSION; ELECTRON; ENERGY; EXPERIMENT; HEAT; HYDROGEN BOND; NORMAL DISTRIBUTION; PARAMETER; REVIEW; ROTATION; SEMIEMPIRICAL MOLECULAR ORBITAL THEORY; TECHNIQUE; TEMPERATURE; THEORETICAL STUDY; VALIDATION PROCESS;

EID: 0346850729     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0454-2     Document Type: Review

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