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We report an investigation of the low-lying excited states of the YbFmolecule--a candidate molecule for experimental measurements of the electronelectric dipole moment--with 2-component based multi-reference configurationinteraction (MRCI), equation of motion coupled cluster (EOM-CCSD) and theextrapolated intermediate Hamiltonian Fock-space coupled cluster (XIHFS-CCSD).Specifically, we address the question of the nature of these low-lying statesin terms of configurations containing filled or partially-filled Yb $4f$shells. We show that while it does not appear possible to carry outcalculations with both kinds of configurations contained in the same activespace, reliable information can be extracted from different sectors of Fockspace--that is, by performing electron attachment and detachment IHFS-CCSD andEOM-CCSD calculation on the closed-shell YbF$^+$ and YbF$^-$ species,respectively. From these we observe $\Omega = 1/2, 3/2$ states that arise fromthe $4f^{13}\sigma_{6s}^2$, $4f^{14}5d$/$6p$, and $4f^{13}5d\sigma_{6s}$configurations appear in the same energy range around the ground-stateequilibrium geometry and they are therefore able to interact. As these statesare generated from different sectors of Fock space, they are almost orthogonaland provide complementary descriptions of parts of the excited state manifold.To obtain a comprehensive picture, we introduce a simple adiabatization modelto extract energies of interacting $\Omega = 1/2, 3/2$ states that can becompared to experimental observations.

Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations