Add avogadro-ibo: Intrinsic Bond Orbital (IBO/IAO) computation via Psi4 - #37
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Compute IAOs/IBOs from Avogadro 2 using Psi4 as the backend.
Produces localized bond orbitals for occupied and virtual blocks
with on-atom Fock-resolved degeneracies, Molden output for
isosurface viewing, and a full analysis table (occupancy, energy, bond
type, composition, hybridization).
Closed-shell only; configurable method/basis (defaults: hf/cc-pVDZ).
Elements through I (Z=53), including 3d transition metals.