Linked Life Data

21806093

Source:http://linkedlifedata.com/resource/pubmed/id/21806093

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2011-8-2
pubmed:abstractText
The first derivative of the total energy with respect to nuclear coordinates (the energy gradient) in the fragment molecular orbital (FMO) method is applied to second order Møller-Plesset perturbation theory (MP2), resulting in the analytic derivative of the correlation energy in the external self-consistent electrostatic field. The completely analytic energy gradient equations are formulated at the FMO-MP2 level. Both for molecular clusters (H(2)O)(64) and a system with fragmentation across covalent bonds, a capped alanine decamer, the analytic FMO-MP2 energy gradients with the electrostatic dimer approximation are shown to be complete and accurate by comparing them with the corresponding numeric gradients. The developed gradient is parallelized with the parallel efficiency of about 97% on 32 Pentium4 nodes connected by Gigabit Ethernet.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1089-7690
pubmed:author
pubmed:copyrightInfo
© 2011 American Institute of Physics
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
135
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
044110
pubmed:meshHeading
pubmed:year
2011
pubmed:articleTitle
Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.
pubmed:affiliation
NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. takeshi.nagata@aist.go.jp
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't