Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"

Dataset

Description

The xyz files were used for the ECD calculation in the paper :https://arxiv.org/abs/2007.08560

gsrun.py: ground-state calculation
td_calc.py: time -propagation for ECD
cdspecX.py: get rotatory strength for plotting
Date made available1 Dec 2020

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