Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

Journal of Chemical Physics

Volumn 129, Issue 14, 2008, Pages

  Parandekar, Priya V ^a   Hratchian, Hrant P ^a   Raghavachari, Krishnan ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; MOLECULAR MECHANICS; MOLECULAR ORBITALS; QUANTUM THEORY; SILICA; SILICON COMPOUNDS; ZINC;

ANALYTIC; EMBEDDING; EMBEDDING ENERGIES; EMBEDDING METHODS; EMBEDDING SCHEMES; EXTERNAL-; HYBRID METHODS; LARGE SYSTEMS; METALLOENZYMES; MODEL SYSTEMS; MOLECULAR SYSTEMS; MULLIKEN ATOMIC CHARGES; MULLIKEN OVERLAP POPULATIONS; MULTIPLE LAYERS; ORBITAL MOLECULAR MECHANICS; POINT CHARGES; QM METHODS; QUANTUM MECHANICALS; QUANTUM MECHANICS; SILICON OXIDES;

MECHANICS;

EID: 54949125797     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2976570     Document Type: Article

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