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

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

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...

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Bibliographic Details
Main Authors:	Carter, Damien, Rohl, Andrew
Format:	Other
Language:	English
Published:	2011
Subjects:	calixarenes DFT SIESTA vdW-DF
Online Access:	http://hdl.handle.net/20.500.11937/29040

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