Semiclassical vibrational spectroscopy with Hessian databases

Riccardo Conte, Fabio Gabas, Giacomo Botti, Yu Zhuang, Michele Ceotto

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11 Scopus citations

Abstract

We report on a new approach to ease the computational overhead of ab initio "on-the-fly" semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the Hessian matrix for propagating the semiclassical pre-exponential factor at each step along the dynamics. The procedure proposed here is based on the creation of a dynamical database of Hessians and associated molecular geometries able to speed up calculations while preserving the accuracy of results at a satisfactory level. This new approach can be interfaced to both analytical potential energy surfaces and on-the-fly dynamics, allowing one to study even large systems previously not achievable. We present results obtained for semiclassical vibrational power spectra of methane, glycine, and N-acetyl-L-phenylalaninyl-L-methionine-amide, a molecule of biological interest made of 46 atoms.

Original languageEnglish
Article number244118
JournalJournal of Chemical Physics
Volume150
Issue number24
DOIs
StatePublished - Jun 28 2019

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