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Manuscript Title: Diagrammatic many-body perturbation expansion for atoms and molecules: I. General organization.
Authors: D.M. Silver
Program title: MBPT ORGANIZATION
Catalogue identifier: ACXF_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 14(1978)71
Programming language: Fortran.
Computer: IBM 360/91.
Operating system: ASP.
Program overlaid: yes
RAM: 200K words
Word size: 8
Peripherals: disc.
Keywords: Structure, Diagram, Many-body, Atomic physics, Molecular physics, Electronic, Perturbation theory, Pade approximant, Quantum chemistry.
Classification: 2.1, 16.1.

Subprograms used:
Cat Id Title Reference
ACXG_v1_0 MBPT LADDER DIAGRAMS CPC 14(1978)81
ACXH_v1_0 MBPT RING DIAGRAMS CPC 14(1978)91

Nature of problem:
The determination of perturbative solutions to the non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born-Oppenheimer approximation.

Solution method:
The diagrammatic many-body perturbation expansion is employed through third-order in the energy and first-order in the wavefunction, including all many-body effects that arise. The calculations are performed within algebraic approximation in which eigenfunctions are parameterized by expansion in a finite set of basis functions. Computer algorithms are presented for the organization and sorting of the one- electron and two-electron interaction integrals; and the calculation of final results, including Pade approximants and variational many-body perturbative upper-bounds to the energy eigenvalue.

Restrictions:
These programs are restricted to non-degenerate, closed-shell ground- states of atoms and molecules. The reference wavefunction must be closed-shell matrix Hartree-Fock single-determinantal wavefunction. Program dimension statements limit the basis set size to 10 occupied spatial orbitals (20 virtual electrons) and 25 unoccupied spatial orbitals (50 virtual states): these dimensions can easily be increased if necessary.

Unusual features:
This program is an integral part of a set of programs. This program prepares the input to the other parts of the set and uses the output from those routines to calculate the final results.

Running time:
Running times depend strongly on the basis set size and on the number of occupied orbitals: some timing data have been presented. The test run requires approx. 1.5 s of CPU time on the IBM 360/91 for the subprograms within the domain of this paper.