Computational approaches for efficiently modelling of small atmospheric clusters

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

SN - 0009-2614

VL - 615

SP - 26

EP - 29

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -