Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser.

<p>Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser. </p> <p><u>Content</u>: Single point calculations were performed on the systems below. Each molecule folder contains subfolders with inputs and outputs at the electronic structure level indicated below. </p> <p><br></p> <p>1. Formaldehyde Dimer</p> <p>  a. ADC(3)</p> <p>2. Polyenes</p> <p>  a. DFT/MRCI</p> <p>  b. ADC(3)</p> <p>  c. MRCISD</p> <p>  d. TDDFT</p> <p>3. Cycloaddtion of Ethylene</p> <p>  a. MRCISD</p> <p>4. DPP Dimer</p> <p>  a. DFT/MRCI</p> <p>5. Tetracene Dimer</p> <p>  a. DFT/MRCI</p> <p>6. Tetrazine </p> <p>  a. DFT/MRCI</p> <p>7. bis-Thiophene</p> <p>  a. DFT/MRCIa singlets</p> <p><br></p> <p>DFT/MRCI folders contain the following files: </p> <p> control: TURBOMOLE's input file</p> <p> coord: Input geometry for TURBOMOLE and DFT/MRCI </p> <p> mrci.inp: Input file for DFT/MRCI</p> <p> run_dftci.inp: Input file for the driver interfacing TURBOMOLE and DFT/MRCI</p> <p> mrci.sum: Summary of DFT/MRCI calculations</p> <p><br></p> <p>ADC(3) folders contain the following files: </p> <p> qchem-monomer.in: Q-Chem input file</p> <p> qchem.out: Q-Chem output file</p> <p> libwfa_summ.txt: Output file summarising excited state properties </p> <p><br></p> <p>MRCISD folders contain:</p> <p> INPUT directory: All necessary input files for COLUMBUS</p> <p> LISTINGS: All output files generated by COLUMBUS</p> <p><br></p> <p>TDDFT folders contain:</p> <p> coord.qchem: Input geometry for Q-Chem</p> <p> qchem.in: Q-Chem input file</p> <p> qchem.out: Q-Chem output file</p> <p> libwfa_summ.txt: Output file summarising excited state properties </p> <p><br></p> <p>Output files for TheoDORE summarising excited state properties are also provided: </p> <p>tden_summ.txt: Output file from TheoDORE for the transition density matrix analysis</p> <p>sden_summ.txt.: Output file from TheoDORE for the state density matrix analysis. </p> <p><br></p> <p>All results used for plotting are compiled in two datasets: cycloaddition.csv and polyenes.csv.</p>