# Exact ionization potentials from wavefunction asymptotics: The extended Koopmansâ€™ theorem, revisited

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Electron impact ionization cross sections of Ne, Ar, Kr, and Xe atoms are numerically calculated. The electron perturbation in the continuous spectrum in the target field is taken into account. The matrix elements are calculated in many-electron, nonrelativistic approximation with allowance for...

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The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartreeâ€“Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...

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Noncanonical localized Hartreeâ€•Fock orbitals of the O2- ion in the MgO crystal are calculated with the help of a special variational procedure whose variational parameters are transferred from the wave function to the confining potential simulating the crystal environment. The cluster...

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A new approach for many-body perturbation theory (MBPT) built upon a restricted open-shell Hartreeâ€“Fock (ROHF) reference function is presented. ROHF-MBPT is shown to give much improved results compared to unrestricted Hartreeâ€“Fock (UHF) MBPT in cases where there is large spin...

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The magnitudes of the two- through six-body energy terms and their contribution to the interaction energy of small ring water clusters (n=2â€“6) are computed at the Hartreeâ€“Fock (HF) and second- through fourth-order many-body perturbation (MP2, MP4) levels of theory. The analysis is...

- Calculation and interpretation of total energies in electron propagator theory. Ortiz, J. V. // Journal of Chemical Physics;10/1/1995, Vol. 103 Issue 13, p5630
Ground state total energies and one-electron density matrices can be calculated from contour integrals over the electron propagator. Ionization energies and corresponding Feynmanâ€“Dyson amplitudes are related simply to ground state properties. Total energy formulas derived from electron...