Ionization energies and electron affinities are traditionally calculated either as energy differences between separate computations on the ion and its parent neutral, or through perturbative and other schemes based on a single reference state that is usually the Hartree-Fock wavefunction of the parent. This talk will discuss the relationship between these approaches and the Extended Koopmans Theorem, and outline a new alternative method.

Perturbative computation of ionization energies

254th National Meeting (2017)

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