QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

  Hratchian, Hrant P ^a   Parandekar, Priya V ^a   Raghavachari, Krishnan ^a   Frisch, Michael J ^b   Vreven, Thom ^b  

^a INDIANA UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMIC PHYSICS; CATALYST ACTIVITY; ELECTRONIC STRUCTURE; MOLECULAR MECHANICS; POTENTIAL ENERGY SURFACES;

CATALYTIC CHEMISTRY; EMBEDDING POTENTIAL; FIRST-PRINCIPLES TREATMENT; MULLIKEN ATOMIC CHARGES;

MOLECULAR ELECTRONICS;

EID: 38349107896     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2814164     Document Type: Article

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