Research data supporting "Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT"
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This research data supports “Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT” which has been published in “Physical Review B”.
Input and output files for the ONETEP and CASTEP electronic structure codes; pseudopotential files used in the electronic structure calculations; raw data for figure 4 in column format.
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University of Cambridge
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Except where otherwised noted, this item's license is described as Attribution 2.0 UK: England & Wales
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This work was supported by the EPSRC [grant number KAZA/052. RG71269] and Winton Programme for the Physics of Sustainability.