I cant understand the following:
In PySCF Hartree-Fock for eigenvalue problem
FC = e SC
I can find F, C, S and MO energies e.
In GQPC for large basis sets:
F'C' = e S'C'
I can obtain different F, C, S (for the same molecular geometry and the same basis), but the same list of MO energies. How can I fix this manually?
I cant understand the following: In PySCF Hartree-Fock for eigenvalue problem FC = e SC I can find F, C, S and MO energies e.
In GQPC for large basis sets: F'C' = e S'C' I can obtain different F, C, S (for the same molecular geometry and the same basis), but the same list of MO energies. How can I fix this manually?