Published December 10, 2019 | Version 0.3.1
Software Open

SpectroscPy: The Python Package for Vibrational Spectroscopy

Creators

  • 1. UiT - The Arctic University of Norway
  • 2. UNISTRA
  • 3. University of Oslo - UiO

Description

SpectroscPy is a Python script package designed to post  process outputs containing response tensors from OpenRSP/LSDalton response property calculations and determine the desired spectroscopic properties.  As of 2020, it works for vibrational properties, specifically IR, Raman and Hyper-Raman, and includes both harmonic and anharmonic corrections.

Please do not use versions 2 or 3, new semantic versioning starts at 0.0.0.

 

Project is hosted on GitLab (https://gitlab.com/kdu002/SpectroscPy).

Notes

Through project granted by The Research Council of Norway, projects 262695, 250743 and 274918.

Files

SpectroscPy-release-0.3.1.zip

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