Tool for assessing the accuracy of approximate electronic wave functions
Jerzy Cioslowski and Krzysztof Strasburger
Phys. Rev. A 109, L010801 (2024) - Published 5 January, 2024
Plots of certain one-electron quantities derived from natural orbitals vividly reveal inaccuracies of the underlying approximate electronic wave functions. As such, they constitute accuracy fingerprints that provide synthetic yet detailed visual information well suited for quality assessments of wave functions produced by diverse electronic structure calculations.















