AIRS
AIRS copied to clipboard
wrong convention for PySCF format data
Here defined two sets of convention. However for p obitals, the pyscf has only one set, that is px, py, pz, which corresponds to the magnetic quantum number 1, -1, 0. To transform it into a spherical hamonic convention, we apply an transform sequence, which is 1, 2, 0. The def2svp set is correct, though 631G is different. This could cause troubles for new-bees.