Hi,
When trying to optimize a molecule with C3 symmetry with the TCE module I got the message "non-abelian symmetry not permitted". This is incorrect I believe, unless there is another reason beside commutativity C3 symmetry doesn't work with TCE.
I modified "src/symmetry/sym_abelian.F" to get it to run and this seems to work without problems.
FROM
13 parameter (nab = 8)
14 character*4 ab(nab)
15 data ab/ 'C1','Cs','Ci','C2', 'D2','C2v','C2h','D2h'/
TO
13 parameter (nab = 9)
14 character*4 ab(nab)
15 data ab/ 'C1','Cs','Ci','C2', 'C3', 'D2','C2v','C2h','D2h'/
However there should many more abelian symmetry groups in this list of course.
Can these safely be added or is there another reason to exclude them?
Thanks.
Best,
Jaap
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