SIESTA input and output files for calculations on the S22 data set

Carter, Damien; Rohl, Andrew

doi:10.4225/06/4ED6B979EBEC4

199608_s22_siesta_results.tar.gz (7.741Mb)

Access Status

Open access

Authors

Carter, Damien

Rohl, Andrew

Date

2011

Type

Other

Metadata

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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

URI

http://hdl.handle.net/20.500.11937/29040

Collection

Curtin Research Publications

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.