Computational approaches for efficiently modelling of small atmospheric clusters

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Standard

Computational approaches for efficiently modelling of small atmospheric clusters. / Elm, Jonas; Mikkelsen, Kurt Valentin.

I: Chemical Physics Letters, Bind 615, 2014, s. 26-29.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Elm, J & Mikkelsen, KV 2014, 'Computational approaches for efficiently modelling of small atmospheric clusters', Chemical Physics Letters, bind 615, s. 26-29. https://doi.org/10.1016/j.cplett.2014.09.060

APA

Elm, J., & Mikkelsen, K. V. (2014). Computational approaches for efficiently modelling of small atmospheric clusters. Chemical Physics Letters, 615, 26-29. https://doi.org/10.1016/j.cplett.2014.09.060

Vancouver

Elm J, Mikkelsen KV. Computational approaches for efficiently modelling of small atmospheric clusters. Chemical Physics Letters. 2014;615:26-29. https://doi.org/10.1016/j.cplett.2014.09.060

Author

Elm, Jonas ; Mikkelsen, Kurt Valentin. / Computational approaches for efficiently modelling of small atmospheric clusters. I: Chemical Physics Letters. 2014 ; Bind 615. s. 26-29.

Bibtex

@article{9f2ee0425f914e788dfcf7ad62360442,
title = "Computational approaches for efficiently modelling of small atmospheric clusters",
abstract = "Utilizing a comprehensive test set of 205 clusters of atmospheric relevance, we investigate how different DFT functionals (M06-2X, PW91, ωB97X-D) and basis sets (6-311++G(3df,3pd), 6-31++G(d,p), 6-31+G(d)) affect the thermal contribution to the Gibbs free energy and single point energy. Reducing the basis set used in the geometry and frequency calculation from 6-311++G(3df,3pd) → 6-31++G(d,p) implies a significant speed-up in computational time and only leads to small errors in the thermal contribution to the Gibbs free energy and subsequent coupled cluster single point energy calculation.",
author = "Jonas Elm and Mikkelsen, {Kurt Valentin}",
year = "2014",
doi = "10.1016/j.cplett.2014.09.060",
language = "English",
volume = "615",
pages = "26--29",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Computational approaches for efficiently modelling of small atmospheric clusters

AU - Elm, Jonas

AU - Mikkelsen, Kurt Valentin

PY - 2014

Y1 - 2014

N2 - Utilizing a comprehensive test set of 205 clusters of atmospheric relevance, we investigate how different DFT functionals (M06-2X, PW91, ωB97X-D) and basis sets (6-311++G(3df,3pd), 6-31++G(d,p), 6-31+G(d)) affect the thermal contribution to the Gibbs free energy and single point energy. Reducing the basis set used in the geometry and frequency calculation from 6-311++G(3df,3pd) → 6-31++G(d,p) implies a significant speed-up in computational time and only leads to small errors in the thermal contribution to the Gibbs free energy and subsequent coupled cluster single point energy calculation.

AB - Utilizing a comprehensive test set of 205 clusters of atmospheric relevance, we investigate how different DFT functionals (M06-2X, PW91, ωB97X-D) and basis sets (6-311++G(3df,3pd), 6-31++G(d,p), 6-31+G(d)) affect the thermal contribution to the Gibbs free energy and single point energy. Reducing the basis set used in the geometry and frequency calculation from 6-311++G(3df,3pd) → 6-31++G(d,p) implies a significant speed-up in computational time and only leads to small errors in the thermal contribution to the Gibbs free energy and subsequent coupled cluster single point energy calculation.

U2 - 10.1016/j.cplett.2014.09.060

DO - 10.1016/j.cplett.2014.09.060

M3 - Journal article

AN - SCOPUS:84908538054

VL - 615

SP - 26

EP - 29

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 131128824