most citedToo big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

19 citations · 19 across the 1 of their papers we have counts for

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physics.chem-ph2020★ 19 cited

Too big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Diptarka Hait, Yu Hsuan Liang, Martin Head-Gordon

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of mo…