The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

The Journal of Chemical Physics
Edwin PosadaAndrés Reyes

Abstract

The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit. In addition, results reveal a considerable improvement in the description of the nuclear cusps of electronic and non-electronic densities.

Associated Software

May 24, 2021·Edwin Posada Correa
May 24, 2021·Edwin Posada Correa

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Citations

Sep 19, 2019·Journal of Molecular Modeling·José M RodasAndrés Reyes

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