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December 12, 2019

"Symmetrize molecule" failure Log Out | Topics | Search
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Author Message
Mikael Johansson
Unregistered guest
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?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 416
Registered: 11-2006
Posted on Thursday, September 18, 2014 - 10:33 am:   

This will be very hard to debug without the specific example. Can you send me the XYZ coordinates of the (unsymmetrized) molecule by email. Thanks.

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