HF and integral transfomation


#1

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?


#2

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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