Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.

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: Anders S Christensen, Casper Steinmann, Dmitri G Fedorov, Jan H Jensen
Format: article
Langue:EN
Publié: Public Library of Science (PLoS) 2014
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Medicine
R
Science
Q
Accès en ligne: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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