Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
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The xyz files were used for the ECD calculation in the paper :https://arxiv.org/abs/2007.08560<br> gsrun.py: ground-state calculation<br> td_calc.py: time -propagation for ECD<br> cdspecX.py: get rotatory strength for plotting
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Zenodo创建时间：
2020-12-01
