Metadata-Version: 2.4
Name: vibrational_analysis_step
Version: 2026.11.5
Summary: A SEAMM plug-in for Vibrational Analysis
Home-page: https://github.com/molssi-seamm/vibrational_analysis_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.12
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm
Requires-Dist: seamm-exec>=2026.11.5
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: numpy
Requires-Dist: ase
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: requires-dist
Dynamic: requires-python
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==================================
SEAMM Vibrational Analysis Plug-in
==================================

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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_.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
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.
