Geometry optimization for large systems by the elongation method

2012
journal article
article
9
dc.abstract.enGeometry 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.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorLiu, Kaipl
dc.contributor.authorInerbaev, Talgatpl
dc.contributor.authorKorchowiec, Jacek - 129106 pl
dc.contributor.authorGu, Feng Longpl
dc.contributor.authorAoki, Yurikopl
dc.date.accessioned2015-09-04T08:13:17Z
dc.date.available2015-09-04T08:13:17Z
dc.date.issued2012pl
dc.description.number10pl
dc.description.points30pl
dc.description.volume131pl
dc.identifier.articleid1277pl
dc.identifier.doi10.1007/s00214-012-1277-9pl
dc.identifier.eissn1432-2234pl
dc.identifier.issn1432-881Xpl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/15342
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subject.enGeometry optimizationpl
dc.subject.enCutoff techniquepl
dc.subject.enElongation methodpl
dc.subject.enLarge systempl
dc.subtypeArticlepl
dc.titleGeometry optimization for large systems by the elongation methodpl
dc.title.journalTheoretical Chemistry Accountspl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
Liu, Kai
dc.contributor.authorpl
Inerbaev, Talgat
dc.contributor.authorpl
Korchowiec, Jacek - 129106
dc.contributor.authorpl
Gu, Feng Long
dc.contributor.authorpl
Aoki, Yuriko
dc.date.accessioned
2015-09-04T08:13:17Z
dc.date.available
2015-09-04T08:13:17Z
dc.date.issuedpl
2012
dc.description.numberpl
10
dc.description.pointspl
30
dc.description.volumepl
131
dc.identifier.articleidpl
1277
dc.identifier.doipl
10.1007/s00214-012-1277-9
dc.identifier.eissnpl
1432-2234
dc.identifier.issnpl
1432-881X
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/15342
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subject.enpl
Geometry optimization
dc.subject.enpl
Cutoff technique
dc.subject.enpl
Elongation method
dc.subject.enpl
Large system
dc.subtypepl
Article
dc.titlepl
Geometry optimization for large systems by the elongation method
dc.title.journalpl
Theoretical Chemistry Accounts
dc.typepl
JournalArticle
dspace.entity.type
Publication

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