Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"
收藏Figshare2020-01-09 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Research_Data_for_Toward_an_Understanding_of_Electronic_Excitation_Energies_Beyond_the_Molecular_Orbital_Picture_/11548560
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资源简介：
Contenturacil/ADC2 - Q-Chem input/output files for ADC(2) computations on uraciluracil/PBE0 - Q-Chem input/output files for TDDFT/PBE0 computations on uraciluracil/CASSCF - OpenMolcas input/output files for CASSCF(10/7) computations on uracilacenes - Q-Chem input/output files for ADC(2) computations on naphthalene, anthracene, tetracene and pentaceneoctatetraene - Q-Chem input/output files for CIS computations on octatetraene
创建时间：
2020-01-09
