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sunqm / libcint

general GTO integrals for quantum chemistry
wiki.sunqm.net/libcint
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calculations with k-functions #85

Closed aoleynichenko closed 1 year ago

aoleynichenko commented 1 year ago

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

sunqm commented 1 year ago

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