J. Chem. Theory Comput.
 2024
DOI: 10.1021/acs.jctc.4c00857
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Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order

Marco Mendolicchio,
Vincenzo Barone
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