Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
@article{Reiher2021MoleculeSpecificUQ,
title={Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies},
author={Markus Reiher},
journal={Israel Journal of Chemistry},
year={2021}
}Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes in electronic ground and excited states (including molecular structure prediction, reaction mechanism elucidation, molecular property calculations, quantum and molecular dynamics). Electronic structure models aim at a sufficiently accurate approaximation of…
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