Dipole preserving and polarization consistent charges

Journal of Computational Chemistry

Volumn 32, Issue 10, 2011, Pages 2127-2139

  Zhang, Peng ^a   Bao, Peng ^a   Gao, Jiali ^a  

^a University of Minnesota   (United States)

Author keywords

dipole and polarization preserving charges; QM QM interactions

Indexed keywords

AB INITIO MOLECULAR ORBITAL THEORY; ATOMIC CHARGE; ATOMIC HYBRIDIZATION; AUSTIN MODEL 1; BASIS FUNCTIONS; CHARGE ANALYSIS; DIPOLE AND POLARIZATION PRESERVING CHARGES; ION COMPLEXES; MOLECULAR DIPOLE MOMENT; MOLECULAR POLARIZABILITIES; MOLECULAR POLARIZATION; QM/QM INTERACTIONS; SEMIEMPIRICAL MODELS; TEST CASE; WATER DIMERS;

COMPLEXATION; DIMERS; MOLECULAR ORBITALS;

POLARIZATION;

ALGORITHM; QUANTUM THEORY; THEORETICAL MODEL;

ALGORITHMS; MODELS, THEORETICAL; QUANTUM THEORY;

EID: 79958210169     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21795     Document Type: Article

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