Research data for: "Implicit and explicit host effects on excitons in pentacene derivatives"
Authors/Creators
- 1. Department of Materials, Imperial College London
- 2. School of Natural Sciences, University of California Merced
- 3. Department of Physics, University of Warwick
- 4. Department of Chemistry, Imperial College London
Description
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 "Implicit and explicit host effects on excitons in pentacene derivatives". The data in this file is organised as follows.
The folder ONETEP contains input files to perform geometry optimisations, natural bond orbital (NBO) analysis, excited state energy calculations with TDDFT & \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 the Supporting Information (SI). Further details can be found in the relevant subfolders.
The folder Gaussian contains input and output files for excited state calculations with various exchange-correlation (XC) functionals and solvent environments performed with 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.
Update: Gaussian folder also contains Density of States (DOS) data.