We report an exhaustive study of the performance of different variants of Green function
methods for the spherium model in which two electrons are confined to the surface of a …

Hedin's Coulomb-hole and screened-exchange (COHSEX) approximation for the one-
electron Green-function self-energy is examined for small molecules through second order …

Ab initio methods for calculating the binding-energy spectra of large molecules have
traditionally been restricted to primarily either Koopmans's theorem or the density-functional …

Quasiparticle energies are defined as ionization potentials (IP) for occupied orbitals and as
electron affinities (EA) for unoccupied orbitals. They correspond to band energies in …

Orbital reorganisation energies in the photoelectron spectra of 15 transitional metal
complexes with Ti, V, Cr, Mn, Fe, Co, Ni and Zn as 3d centres have been determined by …

It is shown how the properties of the one‐particle Green's function lead naturally to the
definition of the so‐called natural energy orbitals. These orbitals allow the fully correlated …

The vertical ionization potentials of N 2, F 2 and H 2 O were calculated by perturbation
corrections to Koopmans' theorem using six different basis sets. The largest set used …

Self-consistent field and large-scale configuration interaction (CI) calculations were carried
out for the isoelectronic molecules OF 2, HNF 2, and CH 2 F 2 at the experimental …

The ionization potentials of H 2 O, N 2, C 2 H 2, and HCN were calculated by frozen-orbital
configuration interaction using doouble-zeta and double-zeta plus polarization functions …

For pt. IV see Physica, vol. 131, A, p. 363 (1985). The g-Hartree method is adapted to the
direct ab initio calculation of transition energies in atoms. For the elements He (Z= 2), Li (Z …