All structures for electronic coupling for TEMPO
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下载链接：
https://zenodo.org/record/14020226
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资源简介：
'all_263_structures' folder contains all 263 structures' xyz files.
'results_all_coup_casscf_ma_tzvp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH1.
'results_all_coup_casscf_ma_svp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH2.
'tddft_basis_coupling.csv' contains names of the five randomly selected structures.
创建时间：
2024-10-31
