most citedA density-fitting implementation of the density-based basis-set correction method

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physics.chem-ph2023★ 9 cited

A density-fitting implementation of the density-based basis-set correction method

Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt +3

This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting th…

physics.chem-ph2007

Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets; solution of a paradox

Andreas Goerling, Andreas Hesselmann, Martin Jones +1

Arguments showing that exchange-only optimized effective potential (xOEP) methods, with finite basis sets, cannot in general yield the Hartree-Fock (HF) ground state energy, but a…