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Projected Hybrid Orbitals: A General QM/MM Method
[Image: see text] A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without in...
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| Publicado no: | J Phys Chem B |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4306490/ https://ncbi.nlm.nih.gov/pubmed/25317748 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp507983u |
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