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.
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.