Geometry optimization for large systems by the elongation method

doi:10.1007/s00214-012-1277-9

Geometry optimization for large systems by the ...

Bibliographic description

punktacja MNiSW [2012 A]: 30

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:	10.1007/s00214-012-1277-9
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