Known Bugs
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- subroutine compare_geometries
This subroutine is quite primitive and limited in capability. Because of this, there are cases where it fails. Some are:
- If the molecule distorts, all that will be reported is same=F and translation=F. Currently, this is taken to mean the molecule has been rotated, which would be false.
- For a diatomic molecule with a centre of symmetry, a rotation about the symmetry axis will result in same=F and translated=T (because the sites are translated by equal distances). This is false.
--alston 16:29, 19 October 2008 (BST)