Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions
Chemical Physics
2020-04-08 v2
Abstract
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper [Phys. Rev. E 91, 023303 (2015)]. The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers.
Keywords
Cite
@article{arxiv.2003.13535,
title = {Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions},
author = {A. Bagci and P. E. Hoggan},
journal= {arXiv preprint arXiv:2003.13535},
year = {2020}
}