Show simple item record

dc.contributor.authorTrail, Johnen
dc.contributor.authorNeeds, Richarden
dc.date.accessioned2017-08-11T12:22:07Z
dc.date.available2017-08-11T12:22:07Z
dc.date.issued2017-05-25en
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/266281
dc.description.abstractA method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy consistent correlated electron pseudopotentials (eCEPPs) are constructed for H, Li–F, Sc–Fe, and Cu. Their accuracy is quantified by comparing the relaxed molecular geometries and dissociation energies which they provide with all electron results, with all quantities evaluated using coupled cluster singles, doubles, and triples calculations. Errors inherent in the pseudopotentials are also compared with those arising from a number of approximations commonly used with pseudopotentials. The eCEPPs provide a significant improvement in optimised geometries and dissociation energies for small molecules, with errors for the latter being an order-of-magnitude smaller than for Hartree-Fock-based pseudopotentials available in the literature. Gaussian basis sets are optimised for use with these pseudopotentials.
dc.description.sponsorshipR.J.N. and J.R.T. acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the U.K. (No. EP/J017639/1).
dc.language.isoenen
dc.publisherAIP Publishing
dc.titleShape and energy consistent pseudopotentials for correlated electron systemsen
dc.typeArticle
prism.issueIdentifier20en
prism.number204107en
prism.publicationDate2017en
prism.publicationNameThe Journal of Chemical Physicsen
prism.volume146en
dc.identifier.doi10.17863/CAM.9998
dcterms.dateAccepted2017-05-11en
rioxxterms.versionofrecord10.1063/1.4984046en
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-05-25en
dc.contributor.orcidTrail, John [0000-0003-2684-3033]
dc.contributor.orcidNeeds, Richard [0000-0002-5497-9440]
dc.identifier.eissn1089-7690
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/J017639/1)
pubs.funder-project-idEPSRC (EP/P022596/1)
pubs.funder-project-idEPSRC (EP/F032773/1)
pubs.funder-project-idEPSRC (EP/P034616/1)
cam.issuedOnline2017-05-25en
datacite.issupplementedby.doi10.17863/CAM.12400en
rioxxterms.freetoread.startdate2018-05-25


Files in this item

Thumbnail
Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record