I am having difficulty in lowering the symmetry of a big molecule. My molecule has D3h symmetry, but I want to calculate it in C2v symmetry. Does anyone know the proper software with which to do that?
Daniel Roca-Sanjuán
In MOLCAS, you just need to write in &gateway, keyword "group", the generators needed for the symmetry you want. See: http://molcas.org/documentation/manual/node30.html
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Arnim Hellweg
In TURBOMOLE you can do this with the interactive define program. In the geometry menu, you can use the susy commands to apply a lower point group.:
http://www.cosmologic.de/files/downloads/manuals/TURBOMOLE-html-manual/DOKse10.html#x18-450004.1.1
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Eugene F Kislyakov
The same group can mean different geometries. It is more convenient to define geometry, than group. Standard procedure.
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