Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
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https://zenodo.org/record/12802816
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资源简介：
Inter-molecular charge-transfer (ICT) excitation energies and density-based descriptors (DCT) computed over a variety of small molecular dimer complexes, computed with DFT-based excited-state electronic structure methods (TD-DFT and OO-DFT with multiple exchange-correlation functionals and basis sets), as well as original reference data computed with equation-of-motion Coupled-Clouster theory (RDA dataset) and from other publications (large dataset).
The data used to produce Figures 3, 4, and 5, as well as Tables 1, 2, and 3 in our publication available at
https://arxiv.org/abs/2405.01382
创建时间：
2024-07-23
