New implementation of a combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals

Journal of Chemical Physics

Volumn 127, Issue 19, 2007, Pages

  Jung, Jaewoon ^a   Choi, Cheol Ho ^b   Sugita, Yuji ^c   Ten No, Seiichiro ^a  

^a NAGOYA UNIVERSITY   (Japan)

^b Kyungpook National University   (South Korea)

^c Japan Science and Technology Agency   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; BOUNDARY CONDITIONS; QUANTUM THEORY; EMPLOYMENT; INDUSTRIAL ECONOMICS; METHOD OF MOMENTS; PLUTONIUM; ROCKETS;

GENERALIZED HYBRID ORBITALS; OCCUPATION NUMBERS; ORTHOGONALIZATION; AMERICAN INSTITUTE OF PHYSICS (AIP); BOUNDARY ATOMS; GENERALIZED HYBRID ORBITAL (GHO); HYBRID ORBITALS; IN-HOMOGENEITY; MOLECULAR MECHANICAL (MM); NEW TECHNIQUES; ORBITALS; QUANTUM MECHANICAL AND MOLECULAR MECHANICAL (QM/MM) METHOD; SMALL MOLECULES;

MOLECULAR MECHANICS; ATOMS;

EID: 36348953683     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2801988     Document Type: Article

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