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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.

Restrictions:
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).

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