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Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
The generalized hybrid orbital (GHO) method has previously been formulated for combining molecular mechanics with various levels of quantum mechanics, in particular semiempirical neglect of diatomic differential overlap theory, ab initio Hartree–Fock theory, and self-consistent charge density functi...
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| Publicado no: | Chemphyschem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2005
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4481131/ https://ncbi.nlm.nih.gov/pubmed/16086343 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.200400602 |
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