Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acxh_v1_0.gz(8 Kbytes)|
|Manuscript Title: Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energies.|
|Authors: S. Wilson|
|Program title: MBPT RING DIAGRAMS|
|Catalogue identifier: ACXH_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 14(1978)91|
|Programming language: Fortran.|
|Computer: IBM 360/91.|
|Operating system: ASP.|
|Program overlaid: yes|
|RAM: 200K words|
|Word size: 8|
|Keywords: Atomic physics, Molecular physics, Electronic, Structure, Diagram, Many-body, Perturbation theory, Third-order, Hole-particle diagram, Ring diagram, Quantum chemistry.|
|Classification: 2.1, 16.1.|
|ACXF_v1_0||MBPT ORGANIZATION||CPC 14(1978)71|
|ACXG_v1_0||MBPT LADDER DIAGRAMS||CPC 14(1978)81|
Nature of problem:
The non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born- Oppenheimer approximation.
The diagrammatic many-body perturbation expansion is employed through third-order in the energy and first-order in the wave function. All many-body terms are evaluated. The calculations are performed within the algebraic approximation in which the one-electron state functions are parameterized by expansion in a finite set of basis functions. Computer algorithms are presented for the evaluation of third-order hole-particle, or ring, diagrams.
The reference wave function must be a non-degenerate, closed-shell Hartree-Fock determinant. The current program is restricted to systems containing up to twenty electrons described by basis sets containing a maximum of 35 spatial functions. These latter restrictions are easily changed.
This program is designed for use with those described in the two preced- ing papers C.P.C. 14(1978)71, 14(1978)81.
Running times are strongly dependent on the size of the basis set and the number of electrons. Some timing data has been presented previously. The test run requires 1.5 s of CPU time on an IBM 360/91 computer for the execution of the subprograms described in this paper.
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