Derivation and Implementation of the Gradient of the R–7 Dispersion Interaction in the Effective Fragment Potential Method Guidez, Emilie Xu, Peng Gordon, Mark Gordon, Mark
dc.contributor.department Ames Laboratory
dc.contributor.department Chemistry 2018-02-17T13:44:18.000 2020-06-30T01:23:58Z 2020-06-30T01:23:58Z Fri Jan 01 00:00:00 UTC 2016 2016-01-08
dc.description.abstract <p>The dispersion interaction energy may be expressed as a sum over <em>R</em>–<em>n</em> terms, with <em>n</em> ≥ 6. Most implementations of the dispersion interaction in model potentials are terminated at <em>n</em> = 6. Those implementations that do include higher order contributions commonly only include even power terms, despite the fact that odd power terms can be important. Because the effective fragment potential (EFP) method contains no empirically fitted parameters, the EFP method provides a useful vehicle for examining the importance of the leading <em>R</em>–7 odd power term in the dispersion expansion. To fully evaluate the importance of the <em>R</em>–7 contribution to the dispersion energy, it is important to have analytic energy first derivatives for all terms. In the present work, the gradients of the term <em>E</em>7 ∼ <em>R</em>–7 are derived analytically, implemented in the GAMESS software package, and evaluated relative to other terms in the dispersion expansion and relative to the total EFP interaction energy. Periodic boundary conditions in the minimum image convention are also implemented. A more accurate dispersion energy contribution can now be obtained during molecular dynamics simulations.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>The Journal of Physical Chemistry A</em>, 120(4); 639-647. Doi: <a href="" target="_blank">10.1021/acs.jpca.5b11042</a>. Copyright 2016 American Chemical Society. </p>
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dc.identifier.articleid 1935
dc.identifier.contextkey 8190980
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/932
dc.language.iso en
dc.source.bitstream archive/|||Sat Jan 15 02:31:35 UTC 2022
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dc.source.uri 10.1021/acs.jpca.5b11042
dc.subject.disciplines Chemistry
dc.subject.disciplines Inorganic Chemistry
dc.subject.disciplines Organic Chemistry
dc.subject.disciplines Other Chemistry
dc.subject.disciplines Polymer Chemistry
dc.title Derivation and Implementation of the Gradient of the R–7 Dispersion Interaction in the Effective Fragment Potential Method
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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