All optimized structures for electronic coupling
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https://zenodo.org/record/8220490
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资源简介：
These optimized structures provided the correct active space, enabling us to perform the coupling calculations accurately.
To check the impact of dynamic correlation, NEV-PT2 calculations were also done for the following 6 structures:
2_frame_12.xyz
2_frame_14.xyz
9_frame_12.xyz
17_frame_3.xyz
21_frame_4.xyz
23_frame_1.xyz
创建时间：
2023-08-08
