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** Generalized hybrid orbital method **

** Maximum overlap, hybrid orbitals methods **

Generalized Hybrid Orbital Method for Combined Quantum Mechanical/Molecular Mechanical Calculations Formulation and Tests of the Analytical Derivitives. [Pg.139]

Pu JZ, JL Gao, DG Truhlar (2005) Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. ChemPhysChem 6 (9) 1853—1865 [Pg.301]

P. Amara, M. J. Field, C. Alhambra and J. Gao The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations formulation and tests of the analytic derivatives, Theoret. Chem. Acc. 104, 336-343 (2000). [Pg.246]

Both the above schemes were not entirely satisfactory and several modifications have been suggested. Rivail and coworkers have developed a hybrid orbital method, similar in spirit to that of Warshel and Levitt, in which the QM atom at the junction is taken to have a normal complement of orbitals but the hybrid orbital which points towards the MM atom is kept frozen. The form of this orbital is not optimized in the QM calculation although it is counted in the evaluation of the QM energy terms and its interaction with the MM atoms is carefully parametrized. The hybrid orbital method is relatively easy to implement for semiempirical QM methods (as done by Warshel and Rivail et al.) but becomes more complicated for ab initio HF wavefunctions. An equivalent approach is [Pg.433]

** Generalized hybrid orbital method **

** Maximum overlap, hybrid orbitals methods **

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