|Posted on Thursday, September 18, 2014 - 9:55 am: |
I have a semi-large molecule of about 450 atoms in C1 symmetry. It should have a bit higher symmetry, though, or at least very close to it. Indeed, "Symmetrize Molecule" finds C4 if I up the tolerance to 0.16.
When I press "Symmetrize", Exact Point Group in the dialogue box also changes to C4, and there are some visible changes in the molecule. If I exit the Symmetrize Molecule box and then again determine the symmetry, it is not C4, but C1 again.
The same thing happens if I let WebMo symmetrize to just C2 (which I think is the correct one). I'm using version 14.0 locally, but the guest account here behaves the same.
Any ideas on what's happening, or maybe how to do things correctly?