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SpectroscPy: The Python Package for Vibrational Spectroscopy

Name: SpectroscPy: The Python Package for Vibrational Spectroscopy
Keywords: Raman Spectroscopy, Vibrational Spectroscopy, IR spectroscopy, Anharmonic corrections, Computation Chemistry, Hyper Raman, DVPT2, GVPT2, Quantum Chemistry, VPT2

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 10 Dec 2019Publisher:Zenodo

Authors: Dundas, Karen Oda Hjorth Minde; Ringholm, Magnus; Cornaton, Yann; Ofstad, Benedicte;

doi: 10.5281/zenodo.4386595 , 10.5281/zenodo.4099152 , 10.5281/zenodo.4386612 , 10.5281/zenodo.3462032 , 10.5281/zenodo.3712927

SpectroscPy: The Python Package for Vibrational Spectroscopy

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Abstract

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 August 2019, it works for vibrational properties, specifically IR and Raman, but can be easily extended to other types of spectroscopies. It should also be a small task to link it to other program packages. 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).

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

Related Organizations

University of Oslo
Norway
The Arctic University of Norway
Norway

Keywords

Raman Spectroscopy, Vibrational Spectroscopy, IR spectroscopy, Anharmonic corrections, Computation Chemistry, Hyper Raman, DVPT2, GVPT2, Quantum Chemistry, VPT2, Polarizable Embedding

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