I need to perform a restricted Hartree-Fock calculation, transform the 1-electron and 2-electron integrals from AO basis to MO basis, and print all transformed integrals. How do I do this with the Python PSI4 interface?
H 1 R
H 1 R 2 A
R = 0.96
A = 104.5
e,wfn = energy(‘scf’, return_wfn=‘true’)
mints = core.MintsHelper(wfn.basisset())
H = mints.ao_kinetic()
H.add(mints.ao_potential()) # Core Hamiltoinian
H.transform(wfn.Ca()) # AO to MO transformation
AO_TEI = mints.ao_eri() # Two electron integrals in AO basis which can be transformed to MO basis
MO_TEI = mints.mo_eri(wfn.Ca(), wfn.Ca(), wfn.Ca(), wfn.Ca()) # Two electron integrals in MO basis
Here is a basic input file to generate and transform one and two electron integrals from the python side after running a scf calculation. Is this what you are looking for?
How can I get Couloumb integrals with Psi4?