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
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.
Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf