I'm thinking of moving AO properties such as overlap/fockint over to the basis set class.
The reason is that I would like to be able to print MOs as percentages of AOs, using the matrix C x SC.
This should be possible for any kind of orbitals, so the overlap matrix S would need to be accessible.
It is also logical to store basis set properties with the basis set.
I'm thinking of moving AO properties such as overlap/fockint over to the basis set class. The reason is that I would like to be able to print MOs as percentages of AOs, using the matrix C x SC. This should be possible for any kind of orbitals, so the overlap matrix S would need to be accessible. It is also logical to store basis set properties with the basis set.