Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory...
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| Auteurs principaux: | , , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Public Library of Science (PLoS)
2014
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/e009789a3172446cb1586dfb097f6503 |
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