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

<p>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 </p> <p><u>Content</u> (names of folders and files are given in bold face) </p> <p>Computations were performed on <strong>ACRFLCN</strong> and <strong>naphthalene</strong> as defined in the text. These folders contain subfolders for: </p> <ul> <li><strong>OPT</strong>: geometry optimisation at the ωPBEh/def2-SV(P) level (ω = 0.200 a.u., CHF = 0.20)</li> <li><strong>VEX</strong>: Vertical excitations computations using optimally tuned values of ω for each molecule</li> </ul> <p>Each <strong>VEX</strong> folder contains:</p> <ul> <li><strong>E_component</strong>: Performing energy component analysis as defined in the text</li> <li><strong>ESP: </strong>Generation of cube files for excited state natural transition orbitals, densities and electrostatic potentials</li> <li><strong>orb_pairs</strong>: Generation of natural transition orbital pairs which are provided in the electronic supplementary information</li> <li><strong>theodore</strong>: General post-processing of excited state computations for obtaining the exciton size, dexc  </li> </ul> <p>The folders contain the following files:</p> <ul> <li><strong>coord.qcin</strong>: Input geometry for Q-Chem</li> <li><strong>final.xyz</strong>: Final geometry after geometry optimisation</li> <li><strong>qchem.in</strong>: Input file for Q-Chem</li> <li><strong>qchem.out</strong>: Output file for Q-Chem</li> <li><strong>tden_summ.txt</strong>: Output file for TheoDORE summarising excited state properties</li> </ul> <p>Data and latex code underlying figures are provided for <strong>Fig4</strong> and <strong>Fig7</strong>.</p>