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https://github.com/eljost/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
https://github.com/eljost/pysisyphus
excited-states intrinsic-reaction-coordinate optimization quantum-chemistry transition-states
Last synced: 3 months ago
JSON representation
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
- Host: GitHub
- URL: https://github.com/eljost/pysisyphus
- Owner: eljost
- License: gpl-3.0
- Created: 2017-07-05T05:45:06.000Z (over 7 years ago)
- Default Branch: master
- Last Pushed: 2024-07-30T10:16:00.000Z (4 months ago)
- Last Synced: 2024-07-30T13:14:04.408Z (4 months ago)
- Topics: excited-states, intrinsic-reaction-coordinate, optimization, quantum-chemistry, transition-states
- Language: Python
- Homepage:
- Size: 40 MB
- Stars: 89
- Watchers: 10
- Forks: 31
- Open Issues: 53
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Metadata Files:
- Readme: README.md
- License: LICENSE
- Citation: Citation.cff