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?

molecule water{

O

H 1 R

H 1 R 2 A

R = 0.96

A = 104.5

symmetry C1

}

set{

basis sto-3g

}

e,wfn = energy(‘scf’, return_wfn=‘true’)

mints = core.MintsHelper(wfn.basisset())

H = mints.ao_kinetic()

H.add(mints.ao_potential()) # Core Hamiltoinian

H.name=“Core-Hamiltonian”

H.transform(wfn.Ca()) # AO to MO transformation

H.print_out()

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

MO_TEI.print_out()

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?

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