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I have some questions about OpenFermion. I'm exploring the code, does anybody knows how to implement triatomic molecules like Li-H2? How should I set the number of orbitals? Last but not least, once the molecular problem is mapped to the spinless Fermi Hubbard, how OpenFermion sets the number of sites and the number of particles (I suppose it depends on the number of orbitals..)?

Thank you so much! Piero

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  • $\begingroup$ If you haven't already, look into openfermion's interfaces to electronic structure packages, such as the three at the bottom of this page: quantumai.google/openfermion/… $\endgroup$
    – jecado
    Oct 19 at 18:25
  • $\begingroup$ Thanks! I actually took a look already but I didn't find any examples of triatomic molecules. I tried to modify the examples there, but I didn't manage... $\endgroup$ Oct 19 at 18:33
  • $\begingroup$ I see. Let's try to modify this example: github.com/quantumlib/OpenFermion-Psi4/blob/master/examples/… I think all you have to do to get a triatomic molecule is add an extra element to the geometry variable, with the third atom's chemical symbol and (x,y,z) coordinates. Try that? $\endgroup$
    – jecado
    Oct 19 at 19:02

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