SIESTA input and output files for calculations on the S22 data set
Citation
Carter, D.J. and Rohl, A.L. 2011. SIESTA input and output files for calculations on the S22 data set [Data sets]. doi: 10.4225/06/4ED6B979EBEC4
Remarks
Related publication: Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures http://dx.doi.org/10.1021/ct200679b
Collection
Abstract
This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including DZ, DZP, TZP and TZP-L. The binding energy results from these calculations have been published in a manuscript by Carter and Rohl, in the Journal of Chemical Theory and Computation.