Python package which provides an implementation of a PIMC method that calculates thermodynamic properties of quantum mechanical systems described by vibronic models
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Updated
Nov 26, 2018 - Python
Python package which provides an implementation of a PIMC method that calculates thermodynamic properties of quantum mechanical systems described by vibronic models
SpectraMatcher is a fast, GUI-based, interactive Python program for comparing computed and experimental vibronic spectra. It features real-time spectral adjustment, automated peak assignment, type-specific anharmonic corrections, and export to publication-ready formats. Supports Gaussian log files and plain text or spreadsheet experimental spectra.
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