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Geometry optimization for large systems by the elongation method


Geometry optimization for large systems by the elongation method

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dc.contributor.author Liu, Kai pl
dc.contributor.author Inerbaev, Talgat pl
dc.contributor.author Korchowiec, Jacek [SAP11014324] pl
dc.contributor.author Gu, Feng Long pl
dc.contributor.author Aoki, Yuriko pl
dc.date.accessioned 2015-09-04T08:13:17Z
dc.date.available 2015-09-04T08:13:17Z
dc.date.issued 2012 pl
dc.identifier.issn 1432-881X pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15342
dc.language eng pl
dc.title Geometry optimization for large systems by the elongation method pl
dc.type JournalArticle pl
dc.abstract.en Geometry optimization using the elongation method is developed at the Hartree–Fock level of theory. The formalism of elongation energy gradient and its accuracy have been validated by model systems calcula- tions. The linear poly-hydrogen fluoride, polyethylene, planar polyacetylene and extended polyalanine are opti- mized using different basis sets and compared with con- ventional results. The results show that the elongation Hartree–Fock geometry optimization (ELG-HF-OPT) can reproduce conventional calculation results with high accuracy for various basis sets. For the poly-hydrogen fluoride calculation at 6-31G(d,p) basis set, moreover, ELG-HF-OPT gives a structure with lower ground state energy than conventional results with the same optimiza- tion convergence threshold. This means the potential pos- sibility of ELG-HF-OPT can locate a more stable structure than conventional calculations with the same optimization convergence criteria. Therefore, the ELG-HF-OPT would provide one more choice for performing optimization on complicated large systems. pl
dc.subject.en Geometry optimization pl
dc.subject.en Cutoff technique pl
dc.subject.en Elongation method pl
dc.subject.en Large system pl
dc.description.volume 131 pl
dc.description.number 10 pl
dc.description.points 30 pl
dc.identifier.doi 10.1007/s00214-012-1277-9 pl
dc.identifier.eissn 1432-2234 pl
dc.title.journal Theoretical Chemistry Accounts pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
dc.identifier.articleid 1277 pl
dc.rights.original bez licencji pl
.pointsMNiSW [2012 A]: 30

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