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• W2954594295 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." @default.
• W2954594295 created "2019-07-12" @default.
• W2954594295 creator A5008447312 @default.
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• W2954594295 date "2019-06-28" @default.
• W2954594295 modified "2023-10-02" @default.
• W2954594295 title "Semiclassical vibrational spectroscopy with Hessian databases" @default.
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• W2954594295 doi "https://doi.org/10.1063/1.5109086" @default.
• W2954594295 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31255076" @default.
• W2954594295 hasPublicationYear "2019" @default.
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