Computational approaches for efficiently modelling of small atmospheric clusters
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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.
Originalsprog | Engelsk |
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Tidsskrift | Chemical Physics Letters |
Vol/bind | 615 |
Sider (fra-til) | 26-29 |
Antal sider | 4 |
ISSN | 0009-2614 |
DOI | |
Status | Udgivet - 2014 |
ID: 131128824