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The MIRS software for the modeling of ro-vibrational spectra of polyatomicmolecules was considerably extended and improved. The original version(Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed forseparate or simultaneous treatments of complex band systems of polyatomicmolecules. It was set up in the frame of effective polyad models by usingalgorithms based on advanced group theory algebra to take full account ofsymmetry properties. It has been successfully used for predictions and datafitting (positions and intensities) of numerous spectra of symmetric andspherical top molecules within the vibration extrapolation scheme. The newversion offers more advanced possibilities for spectra calculations andmodeling by getting rid of several previous limitations particularly for thesize of polyads and the number of tensors involved. It allows dealing withoverlapping polyads and includes more efficient and faster algorithms for thecalculation of coefficients related to molecular symmetry properties (6C, 9Cand 12C symbols for C_{3v}, T_{d}, and O_{h} point groups) and for betterconvergence of least-square-fit iterations as well. The new version is notlimited to polyad effective models. It also allows direct predictions usingfull ab initio ro-vibrational normal mode hamiltonians converted into theirreducible tensor form. Illustrative examples on CH_{3} D, CH_{4}, CH_{3} Cl,CH_{3} F and PH_{3} are reported reflecting the present status of dataavailable. It is written in C++ for standard PC computer operating underWindows. The full package including on-line documentation and recent data arefreely available at [http://www.iao.ru/mirs/mirs.htm] or[http://xeon.univ-reims.fr/Mirs/||http://xeon.univ-reims.fr/Mirs/] or[http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/MIRS.html].

journal of quantitative spectroscopy and radiative transfer

Extension of the MIRS computer package for the modeling of molecular  spectra : from effective to full ab initio ro-vibrational hamiltonians in  irreducible tensor form