https://github.com/abelcarreras/cubesym
Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file
https://github.com/abelcarreras/cubesym
chirality csm electronic-structure gaussian symmetry
Last synced: 3 months ago
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Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file
- Host: GitHub
- URL: https://github.com/abelcarreras/cubesym
- Owner: abelcarreras
- License: mit
- Created: 2015-12-15T16:37:03.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2019-02-05T14:46:57.000Z (over 6 years ago)
- Last Synced: 2024-12-28T07:42:05.921Z (5 months ago)
- Topics: chirality, csm, electronic-structure, gaussian, symmetry
- Language: Python
- Homepage:
- Size: 287 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README
- License: LICENSE
Awesome Lists containing this project
README
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CUBESYM 1.0
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Program to calculate continuous symmetry measures (CSM)
of the electronic density along a rotation axis from a
Gaussian cube format file
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Installation instructions
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1. Requirements
Python 2.7 or higher
Matplotlib
numpy
Scipy
2. Run cubesym script to start
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Contact info
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Abel Carreras
[email protected]