Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions

Abstract

The auxiliary functions provide efficient computation of integrals arising at the self-consistent field level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory. The relativistic molecular auxiliary functions derived in our previous paper (Bağcı and Hoggan, Phys Rev E 91:023303, 2015) are discussed here in detail. Two solution methods are proposed in the present study. The ill-conditioned binomial series representation formulae are first replaced by a convergent series representation for incomplete beta functions. They are then improved by inserting an extra parameter used to extend the domain of convergence. Highly accurate results can be achieved for integrals by the procedures discussed in the present study which place no restrictions on quantum numbers in all ranges of orbital parameters. The difficulty of obtaining analytical relations associated with using non-integer Slater-type orbitals which are non-analytic in the sense of complex analysis at r= 0 is, therefore, eliminated. © 2018, Accademia Nazionale dei Lincei.