Research data for: "Implicit and explicit host effects on excitons in pentacene derivatives"

<p>This file was created by Robert J. Charlton on 26th November 2017. It contains all input files necessary to reproduce the results presented in the publication &quot;Implicit and&nbsp;explicit host effects on excitons in pentacene derivatives&quot;. The data in this file is organised as follows.</p> <p>&nbsp;The folder ONETEP contains input files to perform geometry optimisations, natural bond orbital (NBO) analysis, excited state energy calculations with TDDFT &amp; \Delta SCF and decomposition of Kohn-Sham molecular orbitals in terms of the underlying NGWF basis. Also included are compilations of data used for plotting Figures in the main publication and&nbsp; the Supporting Information (SI). Further details can be found in the relevant subfolders.</p> <p>The folder Gaussian contains input and output files for excited state calculations with various exchange-correlation (XC) functionals and solvent environments performed with&nbsp;Gaussian 09. The main XC functionals used are the semi-local PBE and two optimally tuned (OT) range-separated hybrid functionals, OT-LCwPBE and OT-CB3LYP. The file all_rsep_params.txt contains the parameters used for tuning the range-separated functionals; see the SI for more details.</p> <p>Update: Gaussian folder also&nbsp;contains Density of States (DOS) data.</p>