Restarting a SCF with another reference SCF wavefunction

feature-request
7

I don’t follow. The reason why my example worked and your most recent example doesn’t is because your example supplied the restart_file keyword. Whether you run Psi with Python is a non-issue. For example, this modification of my example to a Python script also reads in the orbitals:

import psi4

mol = psi4.geometry("""
    O
    H 1 1.0
    H 1 1.0 2 104.5
""")
psi4.set_options({"basis": "STO-3G"})
scf_wfn = psi4.energy("scf", return_wfn=True)[1]
my_file = scf_wfn.get_scratch_filename(180)
scf_wfn.to_file(my_file)
psi4.set_options({"guess": "read"})
psi4.energy("scf")

The example with restart_file uses a much older interface to pass data, which is not recommended for orbital passing. We need to update the manual about this…

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