Abstract
We describe the computational implementation of the ab initio perturbed ion method, a self-consistent calculation of the electronic structure and energy of a system under the assumption that the total wave function can be written as an antisymmetric product of local ionic (or atomic) wave functions. Large bases of Slater-type orbitals are supported on every center. Very large, realistic, models of ionic materials can be efficiently solved. The program is provided with an easy-to-use and easy-to-learn interface, with special orders for three-dimensional solids, either pure and defective, and for isolated clusters.
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