calculations with k-functions

[Alexander Oleynichenko]

Dear Mr Sun,

is it possible somehow to increase the maximum allowed angular momentum of basis functions (currently it is Lmax = 6, i-functions)? I'm currently designing the new code for relativistic calculations employing the libcint library, and it is well-established that in many cases k-functions (and sometimes even l,m-functions) are inevitable for high-precision modeling of actinide compounds.

Thank you very much in advance!

Regards,
Alexander Oleynichenko

[Qiming Sun]

I believe high angular momentum up to l=15 was supported in the relatively new versions. https://github.com/sunqm/libcint/blob/master/include/cint.h.in#L124