Abstract
A study was conducted to gauge various electronic structure methods, in particular density functionals of the generalized gradient approximation (GGA) type. The plane wave/pseudopotential data based on the Becke-Perdew ("P86") gradient-corrected density functional were compared to HF, MP2, QCISD/QCISD(T) as well as B3LYP results concerning both structures and energetics. Finally, the resulting data was analyzed in detail.
| Original language | English |
|---|---|
| Pages (from-to) | 4776-4786 |
| Number of pages | 11 |
| Journal | Journal of Chemical Physics |
| Volume | 115 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - Sep 8 2001 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Krüger, D., Fuchs, H., Rousseau, R., Marx, D., & Parrinello, M. (2001). Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics. Journal of Chemical Physics, 115(10), 4776-4786. https://doi.org/10.1063/1.1386806