Computational approaches for efficiently modelling of small atmospheric clusters
Research output: Contribution to journal › Journal article › Research › peer-review
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.
Original language | English |
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Journal | Chemical Physics Letters |
Volume | 615 |
Pages (from-to) | 26-29 |
Number of pages | 4 |
ISSN | 0009-2614 |
DOIs | |
Publication status | Published - 2014 |
ID: 131128824