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.

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. 

Content: 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. 

1. Formaldehyde Dimer

  a. ADC(3)

2. Polyenes

  a. DFT/MRCI

  b. ADC(3)

  c. MRCISD

  d. TDDFT

3. Cycloaddtion of Ethylene

  a. MRCISD

4. DPP Dimer

  a. DFT/MRCI

5. Tetracene Dimer

  a. DFT/MRCI

6. Tetrazine 

  a. DFT/MRCI

7. bis-Thiophene

  a. DFT/MRCIa singlets

DFT/MRCI folders contain the following files: 

 control: TURBOMOLE's input file

 coord: Input geometry for TURBOMOLE and DFT/MRCI 

 mrci.inp: Input file for DFT/MRCI

 run_dftci.inp: Input file for the driver interfacing TURBOMOLE and DFT/MRCI

 mrci.sum: Summary of DFT/MRCI calculations

ADC(3) folders contain the following files: 

 qchem-monomer.in: Q-Chem input file

 qchem.out: Q-Chem output file

 libwfa_summ.txt: Output file summarising excited state properties 

MRCISD folders contain:

 INPUT directory: All necessary input files for COLUMBUS

 LISTINGS: All output files generated by COLUMBUS

TDDFT folders contain:

 coord.qchem: Input geometry for Q-Chem

 qchem.in: Q-Chem input file

 qchem.out: Q-Chem output file

 libwfa_summ.txt: Output file summarising excited state properties 

Output files for TheoDORE summarising excited state properties are also provided: 

tden_summ.txt: Output file from TheoDORE for the transition density matrix analysis

sden_summ.txt.: Output file from TheoDORE for the state density matrix analysis. 

All results used for plotting are compiled in two datasets: cycloaddition.csv and polyenes.csv.