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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Detalles Bibliográficos
Autores principales: Christensen, Anders S., Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2014
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3928295/
https://www.ncbi.nlm.nih.gov/pubmed/24558430
http://dx.doi.org/10.1371/journal.pone.0088800

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3928295/
https://www.ncbi.nlm.nih.gov/pubmed/24558430
http://dx.doi.org/10.1371/journal.pone.0088800

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