Intermediate electrostatic field for the elongation method

2014
journal article
article
1
cris.lastimport.wos2024-04-09T18:14:35Z
dc.abstract.enA simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix conformer of polyglycine was taken as a model system. The modified ELG method includes a simplified electrostatic field resulting from point-charge distribution of the system’s environment. In this way the long-distance polarization is approximately taken into account. The field attenuates during the ELG process to eventually disappear when the final structure is reached. The point-charge distributions for each ELG step are obtained from charge sensitivity analysis (CSA) in force-field atoms resolution. The presence of the intermediate field improves the accuracy of ELG calculations. The errors in total energy and its kinetic and potential contributions are reduced by at least one-order of magnitude. In addition the SCF convergence of ROHF scheme is improved.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorKuźniarowicz, Piotrpl
dc.contributor.authorLiu, Kaipl
dc.contributor.authorAoki, Yurikopl
dc.contributor.authorGu, Feng Longpl
dc.contributor.authorStachowicz-Kuśnierz, Anna - 140732 pl
dc.contributor.authorKorchowiec, Jacek - 129106 pl
dc.date.accession2019-02-14pl
dc.date.accessioned2015-06-23T07:25:55Z
dc.date.available2015-06-23T07:25:55Z
dc.date.issued2014pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.additionalNa publikacji autorka Stachowicz-Kuśnierz Anna podpisana jako Stachowicz Anna. Anna Stachowicz - Wydział Chemii UJ.pl
dc.description.admin[AB] Stachowicz, Anna 50000141pl
dc.description.number6pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume20pl
dc.identifier.articleid2277pl
dc.identifier.doi10.1007/s00894-014-2277-6pl
dc.identifier.eissn0948-5023pl
dc.identifier.issn1610-2940pl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/10035
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs00894-014-2277-6.pdfpl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subtypeArticlepl
dc.titleIntermediate electrostatic field for the elongation methodpl
dc.title.journalJournal of Molecular Modelingpl
dc.typeJournalArticlepl
dspace.entity.typePublication

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