Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"

Content<b>uracil/ADC2</b> - Q-Chem input/output files for ADC(2) computations on uracil<b>uracil/PBE0</b> - Q-Chem input/output files for TDDFT/PBE0 computations on uracil<br><b>uracil/CASSCF</b> - OpenMolcas input/output files for CASSCF(10/7) computations on uracil<br><br><b>acenes</b> - Q-Chem input/output files for ADC(2) computations on naphthalene, anthracene, tetracene and pentacene<br><b>octatetraene</b> - Q-Chem input/output files for CIS computations on octatetraene内容<b>尿嘧啶/ADC2</b> — 用于尿嘧啶的ADC(2)计算的Q-Chem输入输出文件<b>尿嘧啶/PBE0</b> — 用于尿嘧啶的TDDFT/PBE0计算的Q-Chem输入输出文件<br><b>尿嘧啶/CASSCF</b> — 用于尿嘧啶的CASSCF(10/7)计算的OpenMolcas输入输出文件<br><br><b>并苯类</b> — 用于萘、蒽、并四苯与并五苯的ADC(2)计算的Q-Chem输入输出文件<b>辛四烯</b> — 用于辛四烯的CIS计算的Q-Chem输入输出文件