Published December 1, 2020
| Version v1
Dataset
Open
Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
Authors/Creators
- 1. Aalto University
- 2. Simune Atomistics S.L., Donostia
- 3. Universidad de Antioquia
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
Files
Files
(49.0 kB)
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md5:5c63cd60ffbb564404506f144254beb8
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114 Bytes | Download |
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md5:d54e25a32a36bf6e3465309adcfc0fa7
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md5:60019460f77e5862efc3ed2332aed571
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674 Bytes | Download |
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md5:746ca45fcfd31b9dff007c386f324c6d
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3.1 kB | Download |
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md5:492e1facfcee66d8311a279a11dfb50a
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942 Bytes | Download |
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md5:2280e749d7582f65bf7b41d3eb2a329f
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368 Bytes | Download |
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md5:2923d64cef512a02a3e6f9e873c9b5de
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794 Bytes | Download |