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Seiji Ueno, Yoshitaka Tanimura and Seiichiro Ten-no Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations International Journal of Quantum Chemistry 113

Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24179

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Vibrational spectra are routinely simulated using molecular dynamics simulations. Ab initio molecular dynamics simulations provide high-accuracy, predictive, phenomenological-free vibrational data, but often at computationally unaffordable high-cost. This article introduces a novel hybrid method to compute vibrational spectra by means of a molecular dynamics simulation, with intramolecular forces evaluated from ab initio molecular calculations while classical force fields are used in the calculations of intermolecular interactions.

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