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.
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