Research data supporting "Time-Dependent Density-Functional Theory for Modelling Solid-State Fluorescence Emission of Organic Multicomponent Crystals"
Repository URI
Repository DOI
Change log
Authors
Jochym, DB
Bernasconi, L
Friscic, T
Morris, AJ
Description
Input and output files of CASTEP calculations
Version
Software / Usage instructions
The .cell, .param and .castep files can be read using any text editor.
The *.cif files can be opened using a variety of codes for crystal structure visualisation, e. g. freeware version of Mercury by CCDC: https://www.ccdc.cam.ac.uk/support-and-resources/Downloads/
Keywords
fluorescence, TD-DFT, cocrystals, plane waves, First principles spectroscopy
Publisher
Sponsorship
The Royal Society (nf100747)
EPSRC (1127438)
EPSRC (1127438)