pyvib2 1.1
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Description:
pyvib2 1.1
PyVib2 is a program for analyzing vibrational motion and vibrational
spectra, written in pure Python. The program was developed by
Maxim Fedorovsky during his Ph.D. thesis work in Prof. Werner Hug’s research
group. PyVib2 permits the automatic correlation of vibrational motions of
molecules thereby allowing an understanding of Raman, Raman optical
activity (ROA), infrared vibrational absorption (IR), and vibrational
circular dichroism (VCD) spectra. The versatile representation of
vibrational motions, the visualization techniques of Raman/ROA and
IR/VCD generation in molecules and the production of publication quality
spectra, are features of PyVib2.
Output files of Raman/ROA and IR/VCD calculations, produced with the
DALTON and Gaussian quantum chemistry packages, can be directly opened.
Files in the MOLDEN and XMol XYZ format can be imported and exported.
A variety of formats (JPEG, TIFF, PNG, PNM, PS, PDF, Animated GIF, FLI)
are available to the user for saving results.
All the functionalities are accessible via the pyviblib class library.
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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