Support for Fragment Molecular Orbital (FMO)

1

I would be very grateful for any assistance you can lend.

I’m building a pros and cons list between SAPT, which I understand PSI4 supports, and FMO (Fragment Molecular Orbitals), where I’m having the problem.

A colleague who I am no longer in touch with, had some very bare code fragments, including the likes of:

psi4.set_options({"fmo":True})
and
energy = FMO_energy(frag1, frag2)

I can’t find elements of these code fragments in any of the psi4 documentation, and Google is turning up little in terms of “PSI4 FMO” and the like.

Does PSI4 natively support via a Python interface, Fragment Molecular Orbitals? If so, I would be very grateful if someone would point me in the right direction.

Many thanks
Anthony

2

Psi4 does not have an “FMO” option. That’s as much as I know.

1 Like
3

Thank you very much for confirming my suspicions. It’s appreciated.

4

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