https://github.com/weisscharlesj/group_theory

Chemical applications of group theory functionality - dcomposed reducible representations, calculates IR and Raman active modes, projection operator method, etc.
https://github.com/weisscharlesj/group_theory

chemistry group-theory ir-spectroscopy molecular-orbital-theory raman-spectroscopy symmetry

Last synced: 3 months ago
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Chemical applications of group theory functionality - dcomposed reducible representations, calculates IR and Raman active modes, projection operator method, etc.

• Host: GitHub
• URL: https://github.com/weisscharlesj/group_theory
• Owner: weisscharlesj
• License: bsd-3-clause
• Created: 2025-04-06T13:23:21.000Z (6 months ago)
• Default Branch: main
• Last Pushed: 2025-06-06T17:59:30.000Z (4 months ago)
• Last Synced: 2025-06-06T18:44:07.845Z (4 months ago)
• Topics: chemistry, group-theory, ir-spectroscopy, molecular-orbital-theory, raman-spectroscopy, symmetry
• Language: Python
• Homepage:
• Size: 70.3 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# Chemical Applications of Symmetry and Group Theory

This code serves to carry out various common tasks for the chemical application

of symmetry and group theory including the following features.

- Decompose reducible representations into irreducible prepresentations

- Generate reducible prepresentations based on number of stationary atoms in symmetry operations

- Predict IR and Raman active modes

- Generate symmetry adapted linear combinations (SALCs) of orbitals using the projection operator method or symmetry functions