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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4306490/ https://www.ncbi.nlm.nih.gov/pubmed/25317748 http://dx.doi.org/10.1021/jp507983u |