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peterspackman / occ

Open Computational Chemistry in C++
https://peterspackman.github.io/occ/
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Allow mix of Spherical/Cartesian basis sets in pair energies #3

Open peterspackman opened 2 years ago

peterspackman commented 2 years ago

While mixed integrals are not directly supported (in libcint), the most straightforward way to allow this is to convert the spherical basis set to a cartesian one for the interaction energy calculation. There are routines already added in ba2ef9f - just need to test them and write the boilerplate code to do the conversion/detection automatically.