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Chemical properties

Dipole moment​

The expectation value of the dipole moment operator ⟨Ψ∣μ^∣Ψ⟩\langle \Psi | \hat{\mu} | \Psi \rangle for the states selected in the input.

Transition dipole moment​

The expectation value of the transition dipole moment operator ⟨Ψj∣μ^∣Ψi⟩\langle \Psi_j | \hat{\mu} | \Psi_i \rangle for the pairs of states (i,j) selected in the input.