Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
نویسندگان
چکیده
منابع مشابه
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics
The generalized hybrid orbital (GHO) method provides a way to combine quantum mechanical (QM) and molecular mechanical (MM) calculations on a single molecular system or supramolecular assembly by providing an electrostatically stable connection between the QM portion and the MM portion. The GHO method has previously been developed for semiempirical molecular orbital calculations, on the basis o...
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ژورنال
عنوان ژورنال: ChemPhysChem
سال: 2005
ISSN: 1439-4235,1439-7641
DOI: 10.1002/cphc.200400602