On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians
Chemical Physics
2021-09-01 v3 Quantum Physics
Abstract
This paper elaborates the integral transformation technique of [K. Pachucki, W. Cencek, and J. Komasa, J. Chem. Phys. 122, 184101 (2005)] 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 new results are reported for the ground electronic state of the H molecular ion near its equilibrium structure.
Keywords
Cite
@article{arxiv.2106.10355,
title = {On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians},
author = {Péter Jeszenszki and Robbie T. Ireland and Dávid Ferenc and Edit Mátyus},
journal= {arXiv preprint arXiv:2106.10355},
year = {2021}
}