Gao J, Truhlar DG (2004) Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics. J. Phys. Chem. A 108 632-650 [Pg.359]

The covalent bond (ii) is probably a hybrid bond, because generally hybrid orbitals form stronger bonds. As a first approximation we may describe the bond by the w ave-function [Pg.156]

Garcia-Viloca M, JL Gao (2004) Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method. Theor. Chem. Acc. Ill (2-6) 280-286 [Pg.301]

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]

A similar concept is used in the generalized hybrid-orbital (GHO) method (69-71). In this approach, the QM subsystem is augmented by an additional atom at the QM/MM boundary. All the orbitals of this atom remain fi ozen except the one forming the boundary bond. [Pg.2172]

Gao J, Amara P, Alhambra C, Field MJ. A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations. J Phys Chem 102, 4714-4721. [Pg.130]

Kawashima Y, Nakano H, Jung J, Ten-no S (2011) A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals implementation for electronic excited states. Phys. Chem. Chem. Phys. 13 11,731-11,738 [Pg.279]

A modification of this approach, still at the semiempirical level, has been proposed by Gao et al. [29] under the appellation of generalized hybrid orbital (GHO). In this method, the hybrid orbital of atom Y, which occurs in the SLBO, is explicitly considered and is included in the SCF procedure, which involves now all the orbitals of atom X. The other hybrid orbitals of Y, which would define the bonds with the other neighbors of this atom, are considered to define a core potential of Y, which is reparameterized in the semiempirical scheme to describe the X—Y bond as correctly as possible. The parameterization of the Y atom and the X—Y bond requires the same care as above. [Pg.124]

For the majority of enzyme-catalysed reactions, covalently bonded parts of the system must be separated into QM and MM regions. There has been considerable research into methods for QM/MM partitioning of covalently bonded systems. Important methods include the local self-consistent field (LSCF) method,114115 and the generalized hybrid orbital (GHO) technique.116 Alternatively a QM atom (or QM pseudo-atom) can be added to allow a bond at the QM/MM frontier for example, the link atom method or the connection atom method. [Pg.285]

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