Research data supporting "Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT"
Repository URI
Repository DOI
Change log
Authors
Turban, David H. P.
Description
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.
Version
Software / Usage instructions
File description will be confirmed at a later date.
Keywords
Publisher
University of Cambridge
Sponsorship
This work was supported by the EPSRC [grant number KAZA/052. RG71269] and Winton Programme for the Physics of Sustainability.