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Molcrunch
An atomic or molecular electronic properties computational package
...The symmetry filtering includes the ability to deal directly with certain non-Abelian groups as well as all Abelian groups. Linear systems can be treated exactly within the full continuous D-infinity-h or C-infinity-v groups. The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package. Users may devise their own scripts, of course.
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