Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
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DOI: 10.1002/ijch.202100101
Abstract: 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… read more here.
Keywords: chemistry; electronic structure; specific uncertainty; molecule specific ... See more keywords