Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.
Identifieur interne : 000D78 ( Main/Exploration ); précédent : 000D77; suivant : 000D79Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.
Auteurs : Mojtaba Alipour [Iran]Source :
- Journal of molecular graphics & modelling [ 1873-4243 ] ; 2017.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Water.
- chemistry : Nanoparticles.
- Models, Molecular, Molecular Conformation, Quantum Theory, Thermodynamics.
Abstract
Currently, development of density functional theory approximations and their benchmarking for accurately modeling different types of molecular interactions become a very active field of research. In this report, performance of the dispersion (D3) and nonlocal (NL) corrected density functionals has been compared with generalized energy-based fragmentation approach at the complete basis set limit for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H2O)20 as an illustrative example of hydrogen bonded systems. Considering a variety of exchange-correlation density functionals in combination with D3 and NL corrections we find that the D3 based approximations outperform the functionals incorporating NL correction. It is also shown that the LC-ωPBE-D3 and rPW86PBE-NL functionals have the best trend from the viewpoint of the order of stabilities in water nanoclusters under study.
DOI: 10.1016/j.jmgm.2017.05.006
PubMed: 28570983
Affiliations:
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Le document en format XML
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Electronic address: malipour@shirazu.ac.ir.</nlm:affiliation><country xml:lang="fr">Iran</country><wicri:regionArea>Department of Chemistry, College of Sciences, Shiraz University, Shiraz</wicri:regionArea><wicri:noRegion>Shiraz</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of molecular graphics & modelling</title><idno type="eISSN">1873-4243</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Models, Molecular</term><term>Molecular Conformation</term><term>Nanoparticles (chemistry)</term><term>Quantum Theory</term><term>Thermodynamics</term><term>Water (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau ()</term><term>Modèles moléculaires</term><term>Nanoparticules ()</term><term>Thermodynamique</term><term>Théorie quantique</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Water</term></keywords><keywords scheme="MESH" qualifier="chemistry" xml:lang="en"><term>Nanoparticles</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Models, Molecular</term><term>Molecular Conformation</term><term>Quantum Theory</term><term>Thermodynamics</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau</term><term>Modèles moléculaires</term><term>Nanoparticules</term><term>Thermodynamique</term><term>Théorie quantique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Currently, development of density functional theory approximations and their benchmarking for accurately modeling different types of molecular interactions become a very active field of research. In this report, performance of the dispersion (D3) and nonlocal (NL) corrected density functionals has been compared with generalized energy-based fragmentation approach at the complete basis set limit for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H<sub>2</sub>O)<sub>20</sub> as an illustrative example of hydrogen bonded systems. Considering a variety of exchange-correlation density functionals in combination with D3 and NL corrections we find that the D3 based approximations outperform the functionals incorporating NL correction. It is also shown that the LC-ωPBE-D3 and rPW86PBE-NL functionals have the best trend from the viewpoint of the order of stabilities in water nanoclusters under study.</div></front></TEI><affiliations><list><country><li>Iran</li></country></list><tree><country name="Iran"><noRegion><name sortKey="Alipour, Mojtaba" sort="Alipour, Mojtaba" uniqKey="Alipour M" first="Mojtaba" last="Alipour">Mojtaba Alipour</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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