Diagrammatic many-body perturbation expansion for atoms and molecules: II. Second-order and third-order ladder energies

Abstract

Program obtainable from: CPC Program Library, Queen’s Oppenheimer approximation. University of Belfast, N. Ireland (see application form in Method of solution this issue) The diagrammatic many-body perturbation expansion is employed through third-order in the energy and first-order Computer: IBM 360/91; Installation: The Johns Hopkins in the wavefunction, including all many-body effects that University Applied Physics Laboratory arise. The calculations areperformed within the algebraic approximation [1] in whicheigenfunctionsare parameterOperating system: ASP izedby expansion in a finite set of basis functions. Computer algorithms are presented for the evaluation of second-order Programming language: FORTRAN IV energies; overlap integrals over the first-order perturbative wavefunction; and third-order particle--particle andhole—hole High speed storage required: 200 kilobytes ladder diagrams.