Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra.

ABSTRACT: Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from the interplay of experimental and theoretical spectroscopy, but largely relies on subjective judgment. Here, we explore the application of methods from uncertainty quantification to theoretical spectroscopy, with the ultimate goal of providing systematic error bars for calculated spectra. As a first target, we consider distortions of the underlying molecular structure as one important source of uncertainty. We show that by performing a principal component analysis, the most influential c

SUBMITTER: Bergmann TG 

PROVIDER: S-EPMC8148348 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature