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 ACRFLCN and naphthalene as defined in the text. These folders contain subfolders for: 

• OPT: geometry optimisation at the ωPBEh/def2-SV(P) level (ω = 0.200 a.u., CHF = 0.20)
• VEX: Vertical excitations computations using optimally tuned values of ω for each molecule

Each VEX folder contains:

• E_component: Performing energy component analysis as defined in the text
• ESP: Generation of cube files for excited state natural transition orbitals, densities and electrostatic potentials
• orb_pairs: Generation of natural transition orbital pairs which are provided in the electronic supplementary information
• theodore: General post-processing of excited state computations for obtaining the exciton size, dexc  

The folders contain the following files:

• coord.qcin: Input geometry for Q-Chem
• final.xyz: Final geometry after geometry optimisation
• qchem.in: Input file for Q-Chem
• qchem.out: Output file for Q-Chem
• tden_summ.txt: Output file for TheoDORE summarising excited state properties

Data and latex code underlying figures are provided for Fig4 and Fig7.