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

Year of publication

2020

Authors

Aalto University

Department of Applied Physics

Ask Hjorth Larsen - Creator

Esko Makkonen - Creator

Olga Lopez Acevedo - Creator

Patrick Rinke - Creator

Tuomas Rossi - Creator

Xi Chen - Creator

Simune Atomistics S.L. - Contributor

Universidad de Antioquia - Contributor

Zenodo - Publisher

Other information

Fields of science

Physical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)