Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
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
Show moreYear of publication
2020
Type of data
Authors
Department of Applied Physics
Esko Makkonen 
Patrick Rinke
Tuomas Rossi
Xi Chen - Creator
Simune Atomistics S.L.
Ask Hjorth Larsen - Creator
Universidad de Antioquia
Olga Lopez Acevedo - Creator
Zenodo - Publisher
Project
Other information
Fields of science
Physical sciences
Language
Open access
Open