10.17028/rd.lboro.11548560.v1
Patrick Kimber
Patrick
Kimber
Felix Plasser
Felix
Plasser
Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"
Loughborough University
2020
input/output
Electronic Structure
Excited Electronic State
exciton
Quantum Chemistry
2020-01-09 09:41:23
Dataset
https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Toward_an_Understanding_of_Electronic_Excitation_Energies_Beyond_the_Molecular_Orbital_Picture_/11548560
<u>Content</u><div><b>uracil/ADC2</b> - Q-Chem input/output files for ADC(2) computations on uracil</div><div><b>uracil/PBE0</b> - Q-Chem input/output files for TDDFT/PBE0 computations on uracil<br></div><div><b>uracil/CASSCF</b> - OpenMolcas input/output files for CASSCF(10/7) computations on uracil<br></div><div><br></div><div><b>acenes</b> - Q-Chem input/output files for ADC(2) computations on naphthalene, anthracene, tetracene and pentacene</div><div><br></div><div><b>octatetraene</b> - Q-Chem input/output files for CIS computations on octatetraene</div>