On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians

2021/09/23 by Péter Jeszenszki, Robbie T. Ireland, Dávid Ferenc +1 · 7 citations
Physics and Astronomy · Environmental Science · Earth and Planetary Sciences · #Scientific Research and Discoveries #Climate Change and Environmental Impact #Atmospheric Ozone and Climate

paper · pdf · doi:10.1002/qua.26819

Abstract

Abstract This paper elaborates the integral transformation technique and uses it for the case of the non‐relativistic kinetic and Coulomb potential energy operators, as well as for the relativistic mass‐velocity and Darwin terms. The techniques are tested for the ground electronic state of the helium atom and perturbative relativistic energies are reported for the ground electronic state of the molecular ion near its equilibrium structure.

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