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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Autores principales:	Anders S Christensen, Casper Steinmann, Dmitri G Fedorov, Jan H Jensen
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2014
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e009789a3172446cb1586dfb097f6503
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spelling	oai:doaj.org-article:e009789a3172446cb1586dfb097f65032021-11-18T08:32:15ZHybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.1932-620310.1371/journal.pone.0088800https://doaj.org/article/e009789a3172446cb1586dfb097f65032014-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/24558430/?tool=EBIhttps://doaj.org/toc/1932-6203The 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 while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.Anders S ChristensenCasper SteinmannDmitri G FedorovJan H JensenPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 9, Iss 2, p e88800 (2014)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Anders S Christensen Casper Steinmann Dmitri G Fedorov Jan H Jensen Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
description	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 while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.
format	article
author	Anders S Christensen Casper Steinmann Dmitri G Fedorov Jan H Jensen
author_facet	Anders S Christensen Casper Steinmann Dmitri G Fedorov Jan H Jensen
author_sort	Anders S Christensen
title	Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
title_short	Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
title_full	Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
title_fullStr	Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
title_full_unstemmed	Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
title_sort	hybrid rhf/mp2 geometry optimizations with the effective fragment molecular orbital method.
publisher	Public Library of Science (PLoS)
publishDate	2014
url	https://doaj.org/article/e009789a3172446cb1586dfb097f6503
work_keys_str_mv	AT andersschristensen hybridrhfmp2geometryoptimizationswiththeeffectivefragmentmolecularorbitalmethod AT caspersteinmann hybridrhfmp2geometryoptimizationswiththeeffectivefragmentmolecularorbitalmethod AT dmitrigfedorov hybridrhfmp2geometryoptimizationswiththeeffectivefragmentmolecularorbitalmethod AT janhjensen hybridrhfmp2geometryoptimizationswiththeeffectivefragmentmolecularorbitalmethod
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Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.

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