PyVib2 Open source Python app that will help you analyze vibrational motion and spectra
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PyVib2 Tags

analyze analysis analyzer analyze spectra analyze motion automatic correlation

PyVib2 Description

Open source Python app that will help you analyze vibrational motion and spectra PyVib2 is a program for analyzing vibrational motion and vibrational spectra, written in pure Python. 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 (TIFF, PNG, PDF, Animated GIF, JPEG, PNM, PS, FLI) are available to the user for saving results. What's New in This Release: Added initial support for plotting of experimental Raman/ROA and Degree of circularity spectra with possibilities to : · combine several single measurements; · smooth the curves with the Savitzky-Golay filter (symmetric window); · normalize the Raman and ROA spectra to the laser energy. · Results of calculations of Raman and IR can be opened. The lacking ROA and VCD tensors are filled with zeros. Changes in the Raman/ROA generation interface : · the cross-sections themselves will be represented rather than the combinations of the correspondent invariants; · added a check button to the first tab for inverting the sign of ROA. · Raman/ROA intensities are shown in the message bar if the mouse is moving over the spectra. · Inverting the sign of ROA spectra is available on the ROA tab of a spectra settings dialog. · The units of Raman/ROA spectra in the curve representations are changed from A**2 / sr / cm**(-1) to A**2 cm / sr. · Added an informational message detailing how to deal if the utilities for creation of animations of vibrations are missing. Added a snapshot button to : · window for exploring a single vibration; · window for exploring two vibrations; · ACP tab of the Raman/ROA generation interface. · Atom labels are rendered from now on in the dialog for customizing of the isotope composition of a molecule. · The function for searching if a command on PATH is reimplemented. It does not require anymore an external call of the which command. · Added export to Gaussian input files.

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