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

dc.contributor.author	Carter, Damien
dc.contributor.author	Rohl, Andrew
dc.date.accessioned	2017-01-30T13:09:15Z
dc.date.available	2017-01-30T13:09:15Z
dc.date.created	2014-07-01T03:04:12Z
dc.date.issued	2011
dc.identifier.citation	Carter, D.J. and Rohl, A.L. 2011. SIESTA input and output files for calculations on the S22 data set [Data sets].
dc.identifier.uri	http://hdl.handle.net/20.500.11937/29040
dc.identifier.doi	10.4225/06/4ED6B979EBEC4
dc.description.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.
dc.language	en
dc.subject	calixarenes
dc.subject	DFT
dc.subject	SIESTA
dc.subject	vdW-DF
dc.title	SIESTA input and output files for calculations on the S22 data set
dc.type	Other
curtin.note	Related publication: Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures http://dx.doi.org/10.1021/ct200679b
curtin.department
curtin.accessStatus	Open access