Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture" KimberPatrick PlasserFelix 2020 <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>