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Geometry optimization for large systems by the elongation method
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Geometry optimization for large systems by the elongation method
Bibliographic description
| title: | Geometry optimization for large systems by the elongation method |
| author: | Liu Kai, Inerbaev Talgat, Korchowiec Jacek  , Gu Feng Long, Aoki Yuriko |
| journal title: | Theoretical Chemistry Accounts |
| volume: | 131 |
| issue: | 10 |
| date of publication : | 2012 |
| article ID: | 1277 |
| ISSN: |
1432-881X |
| eISSN: |
1432-2234 |
| DOI: | |
| language: | English |
| journal language: | English |
| abstract in English: | 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. |
| keywords in English: | Geometry optimization, Cutoff technique, Elongation method, Large system |
| departmental parameterization: | 30 |
| affiliation: | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego |
| type: | journal article |
| subtype: | academic paper |
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Projekt „Repozytorium otwartego dostępu do dorobku naukowego i dydaktycznego UJ” współfinansowany w ramach poddziałania 2.3.1 „Cyfrowe udostępnianie zasobów nauki” Programu Operacyjnego Polska Cyfrowa z Europejskiego Funduszu Rozwoju Regionalnego i budżetu państwa na podstawie umowy o dofinansowanie nr POPC.02.03.01-00-0030/17-00
