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Manuscript Title: Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program.
Authors: V. Luana, A.M. Pendas, J.M. Recio, E. Francisco, M. Bermejo
Program title: pi7
Catalogue identifier: ACNZ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 77(1993)107
Programming language: Fortran.
Computer: CONVEX C-120 AND C-240.
Operating system: UNIX, VMS.
RAM: 6400K words
Word size: 32
Keywords: Solid state physics, Crystal field, Quantum-mechanical Calculation of local Group systems, Electronic structure of Ionic materials.
Classification: 7.3.

Nature of problem:
ab initio determination of the electronic structure and properties of ionic materials, including pure and defective crystals and isolated finite clusters.

Solution method:
The electronic structure and energy of a system formed by well- separated, single-center electronic groups is self-consistently solved according to the principles of the Theory of Electronic Separability for weakly overlapping groups.

Electrons are orbitally localized within their nominal groups. This hypothesis is better fulfilled for ionic and rare gas materials. Local ionic densities are assumed to maintain a spherical symmetry.

Running time:
107 seconds for KCI crystal at the experimental geometry (Convex C- 120).

[1] V. Luana and L. Pueyo, Phys. Rev. B 41, 3800(1990)
[2] V.Luana and M. Florez, J. Chem. Phys. (in press)