Research data for “Excited-state energy component analysis for molecules – Why the lowest excited state is not always the HOMO-LUMO transition”

Research data underlying the manuscript “Excited-state energy component analysis for molecules – Why the lowest excited state is not always the HOMO-LUMO transition” by P. Kimber and F. Plasser Content (names of folders and files are given in bold face) Computations were performed on <strong>ACRFLCN</strong> and <strong>naphthalene</strong> as defined in the text. These folders contain subfolders for: <strong>OPT</strong>: geometry optimisation at the ωPBEh/def2-SV(P) level (ω = 0.200 a.u., CHF = 0.20) <strong>VEX</strong>: Vertical excitations computations using optimally tuned values of ω for each molecule Each <strong>VEX</strong> folder contains: <strong>E_component</strong>: Performing energy component analysis as defined in the text <strong>ESP: </strong>Generation of cube files for excited state natural transition orbitals, densities and electrostatic potentials <strong>orb_pairs</strong>: Generation of natural transition orbital pairs which are provided in the electronic supplementary information <strong>theodore</strong>: General post-processing of excited state computations for obtaining the exciton size, dexc The folders contain the following files: <strong>coord.qcin</strong>: Input geometry for Q-Chem <strong>final.xyz</strong>: Final geometry after geometry optimisation <strong>qchem.in</strong>: Input file for Q-Chem <strong>qchem.out</strong>: Output file for Q-Chem <strong>tden_summ.txt</strong>: Output file for TheoDORE summarising excited state properties Data and latex code underlying figures are provided for <strong>Fig4</strong> and <strong>Fig7</strong>.