Diatomic molecule energy calculation with PSI4

lui.dat

#! Energy of LuI molecule

memory 500 mb

molecule LuI {
  Lu
  I 1 R

  R = 1.5
}

LuI.set_molecular_charge(0)
LuI.set_multiplicity(1)

set {
    reference rhf   # restricted hartree fock
    basis ugbs      # universal gaussian basis set
    guess core       # sad = superposition of atomic densities
    df_basis_scf ugbs
    scf_type df     # density fitted algorithm
}

energy('scf')