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

Tietoaineisto

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
Koska saatavilla1 jouluk. 2020
JulkaisijaZenodo

Dataset Licences

  • CC-BY-4.0
  • 3 Päättynyt

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