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Symmetry within QUILD

QUILD tries to use symmetry as much as possible, but only for the geometry; as such, more symmetries are possible than within ADF (for the orbitals). For instance, it enables the use of S4 symmetry for the geometry and C2 for the orbitals. Moreover, with the use of the SYMROT subblock one can rotate coordinates from e.g. D5h to C2v for ferrocene. Therefore, this allows the separation of geometric and orbital symmetry.

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