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dc.contributor.authorBurton, Hughen
dc.contributor.authorThom, Alexanderen
dc.date.accessioned2015-12-22T16:11:55Z
dc.date.available2015-12-22T16:11:55Z
dc.date.issued2015-11-19en
dc.identifier.citationBurton & Thom. Journal of Chemical Theory and Computation (2015) Vol. 12 Issue 1, pp. 167–173. doi: 10.1021/acs.jctc.5b01005en
dc.identifier.issn1549-9618
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/253092
dc.description.abstract[Image] We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangular geometries and show them to produce energies in good agreement with Full Configuration Interaction.
dc.description.sponsorshipA.J.W.T. thanks the Royal Society for a University Research Fellowship (UF110161), and H.G.A.B. thanks the Royal Society of Chemistry for an Undergraduate Research Bursary.
dc.languageEnglishen
dc.language.isoenen
dc.publisherAmerican Chemical Society
dc.titleHolomorphic Hartree–Fock Theory: An Inherently Multireference Approachen
dc.typeArticle
dc.description.versionThis is the author accepted manuscript. The final version is available from the American Chemical Society via http://dx.doi.org/10.1021/acs.jctc.5b01005en
prism.endingPage173
prism.publicationDate2015en
prism.startingPage167
prism.volume12en
rioxxterms.versionofrecord10.1021/acs.jctc.5b01005en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2015-11-19en
dc.contributor.orcidBurton, Hugh [0000-0002-1342-2056]
dc.contributor.orcidThom, Alexander [0000-0002-2417-7869]
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Reviewen
rioxxterms.freetoread.startdate2016-11-19


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