SEAMM Vibrational Analysis Plug-in
A SEAMM plug-in for anharmonic vibrational analysis: VPT2 frequencies and zero-point energies with any Model Chemistry.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/vibrational_analysis_step/index.html
Code: https://github.com/molssi-seamm/vibrational_analysis_step
Features
Please edit this section!
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2026.11.5 – Initial release: anharmonic frequencies (VPT2) with any Model Chemistry
Anharmonic fundamentals, overtones, combination bands and the anharmonic zero-point energy by second-order vibrational perturbation theory, with Fermi resonances treated variationally (GVPT2), for any program a Model Chemistry step chooses.
Hessians or gradients at structures displaced along the normal modes, over the program’s warm MDI engine or as separate calculations in parallel, with tight convergence and a warning when the force constants are noisy.
Validated against Gaussian 09’s and ORCA 6.1.1’s own VPT2. Molecules with degenerate vibrations (linear molecules, symmetric and spherical tops) are not handled yet.
1 maintainer
Metadata
1 maintainer
Release files for vibrational-analysis-step 2026.11.5
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| File | Size | Uploaded | Provenance | Actions |
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| vibrational_analysis_step-2026.11.5.tar.gz | 333.5 kB | Without provenance | Details for vibrational_analysis_step-2026.11.5.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| vibrational_analysis_step-2026.11.5-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details for vibrational_analysis_step-2026.11.5-py2.py3-none-any.whl |
Total release size: 364.9 kB
Release files / vibrational_analysis_step-2026.11.5.tar.gz
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