Michal Krompiec (@mkrompiec.bsky.social)

The abstract of this paper says that two-electron on-top densities computed with even large Gaussian basis sets are very inaccurate and that an explicitly correlated basis is needed pubs.acs.org/doi/10.1021/... What does it tell us about MCPDFT?? #dft #compchem

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Accuracies of the One-Electron and On-Top Two-Electron Densities Obtained with the Full Configuration-Interaction Employing Commonly Used Basis Sets Accuracy studies of the one-electron density, the two-electron on-top density, and the on-top ratio were conducted. The ground-state wave function of the dihydrogen molecule was approximated by a line... https://pubs.acs.org/doi/10.1021/acs.jctc.5c00065