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physics.chem-ph2026
A note on the accuracy of spin-densities from Kohn-Sham Density Functional Theory
Rodrigo A. Mendes, Zachary W. Windom, Ajith Perera +2
Quantifying the magnetic properties of open-shell molecules is a common task in chemistry and is increasingly performed in silico using Kohn-Sham density functional theory (KS-DFT)…
physics.chem-ph2026
On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C coefficients
Rodrigo A. Mendes, Peter R. Franke, Ajith Perera +1
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we…