AICCM

ab initio Cyclic Cluster Model

The ab initio Cyclic Cluster Model (AICCM) program is an object oriented, educational quantum chemical code written in the Python scripting language with C extensions. It depends on the Atomic Simulation Environment (ASE) for calculation setup and makes heavy use of Python modules (NumPy, SciPy, Matplotlib) and LAPACK routines. It is developed by Michael F. Peintinger and Thorsten Claff at the Mulliken Center for Theoretical Chemistry at the University of Bonn (Germany). The aim of this project is to implement the Cyclic Cluster Model (CCM), which directly applies periodic boundary conditions (PBC) to a finite free cluster (corresponding to a non-primitive unit cell), at various levels of theory.

Atomic Simulation Environment (ASE)

The Atomic Simulation Environment (ASE) provides Python modules for manipulating atoms, analyzing simulations and visualization and is interfaced by various quantum chemical codes. AICCM is implemented as an ASE calculator.

License

AICCM is free software! You can redistribute and/or modify it under the terms of the GNU General Public License (GPL) as published by the Free Software Foundation, either version 3 of the License or any later version.

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AICCM

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