SpecSim - A GUI AND COMPUTATIONAL PROGRAM FOR THE MODELLING AND FITTING OF EXPERIMENTAL SPECTRA
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Publisher:Ohio State University
The SpecSim project was begun to develop a model independent GUI (Graphic User Interface) for spectral assignment. This MS Windows program evolved into a general purpose spectroscopic program that performs all the model independent calculations that are necessary for modelling and fitting molecular spectra. In addition to experimental spectra assignment SpecSim builds and diagonalizes different Hamiltonians, assigns quantum numbers, in the calculated states, calculates intensities using model specific algorithms and creates simulated spectra with given Lorentzian and Gaussian lineshapes. The Levenberg-Marquardt NLLSQ lining procedure is integrated into the program SpecSim is written in the C++ computer language, and provides an easy mechanism for adding new models by attaching descriptive type software modules.
Author Institution: Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University
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