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Semiempirical molecular orbital theory mechanical hybrids

Another way of performing calculations using the cluster model is the use of a hybrid method. It is a theoretical method, which uses different approaches for different parts of the molecular system. The ONIOM method is one of the hybrid methods developed quite recently to facilitate accurate ab initio calculations of large chemical species. The ONIOM method (n-layered integrated molecular orbital and molecular mechanics approach) [29] is a multi-level extrapolation method, in which the studied molecular system is divided into two or more parts or layers. The most important part of the system from the chemical point of view (the inner part, IP) is treated at a high" level of theory (the HL method - a high level of ab initio molecular orbital method) and the rest of the system is described by a computationally less demanding method (the LL method - the lowest ab initio approximation or even semiempirical or molecular mechanic approximations) [30]. [Pg.348]


See other pages where Semiempirical molecular orbital theory mechanical hybrids is mentioned: [Pg.49]    [Pg.1208]    [Pg.109]    [Pg.92]    [Pg.82]   
See also in sourсe #XX -- [ Pg.737 , Pg.738 , Pg.739 , Pg.740 , Pg.741 ]




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Hybrid molecular orbitals

Hybrid orbital

Hybrid orbital theory

Hybrid orbitals Hybridization

Hybridization orbital theory

Hybridization theory

Hybridization, molecular

Mechanical theory

Mechanics Theory

Mechanism theory

Molecular Orbitals Theory

Molecular orbit theory

Molecular orbital theory

Molecular orbital theory semiempirical

Molecular orbital, semiempirical

Orbital hybridization

Orbitals Hybridization Molecular

Orbitals hybrid

Orbitals hybridization

Orbitals, hybridized

Semiempirical

Semiempirical theory

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