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>