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- W4200184490 abstract "Solving the electronic Schrodinger 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 this surface. They have therefore become a cornerstone of theoretical and computational chemistry, molecular physics, and materials science. In this work, we elaborate on general features of approximate electronic structure models such as accuracy, transferability, and general applicability in order to arrive at a perspective for future developments, of which a vanguard has already arrived. Our quintessential proposition is that meaningful quantum mechanical predictions for chemical phenomena require system-specific uncertainty information for each and every electronic structure calculation, if objective conclusions shall be drawn with confidence." @default.
- W4200184490 created "2021-12-31" @default.
- W4200184490 creator A5084771027 @default.
- W4200184490 date "2021-12-21" @default.
- W4200184490 modified "2023-10-18" @default.
- W4200184490 title "Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies" @default.
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