4
$\begingroup$

In most cases, STO integrals are evaluated assuming that the orbitals are directed towards each other, using spherical harmonics; however, in GTO-based software Cartesian GTOs are used, with the orbitals being aligned along the x, y or z axis.

Is there any way to evaluate STO integrals using Cartesian STOs, or convert between Cartesian and spherical STOs? For example, if I had a pz-type STO at (0,0,0) and another one at (1,1,1), is there any way to decompose the resultant expression in terms of spherical STO integrals?

$\endgroup$
3
  • $\begingroup$ I would wager that the relevant recursion formulae are listed in L. Zülicke: Quantenchemie, unfortunately, it is hard to come by. $\endgroup$
    – TAR86
    Commented Feb 21, 2020 at 14:17
  • 2
    $\begingroup$ Have you considered to commit to the Materials Modeling Stack Exchange: area51.stackexchange.com/proposals/122958/… ? There's a higher concentration of computational researchers, including basis set expert Kirk Peterson. Several example questions were about basis sets. We will soon be in the private beta phase, where only a select group of users can participate. These users help to determine the style of questions for the future. $\endgroup$ Commented Feb 22, 2020 at 15:21
  • 1
    $\begingroup$ Are you able to be specific about which particular computer program for which you're interested in the STO implementation? I know at least 2 programs that use Slaters and the implementation is very different in each of them. $\endgroup$ Commented Feb 23, 2020 at 2:58

0

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service and acknowledge you have read our privacy policy.

Browse other questions tagged or ask your own question.