How to calculate polarizability


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Forum Vet
use C2h point group
NWfmohri
The error message is telling you that the C6h point group that your molecule belongs to is non-abelian,
therefore the TDDFT code -- that exploits abelian symmetry -- cannot cope with it.
The fix is to choose an abelian point group that is a subset of C6h.
I choose C2h, and this requires to add the line symmetry c2h in the geometry input section,
as shown below


geometry units angstrom
symmetry c2h
C -1.209387 -0.698222 0.000000
C -1.209427 0.698262 0.000000
H -2.150069 -1.241320 0.000000
C -0.000014 1.396475 0.000000
H -2.150108 1.241358 0.000000
H -0.000012 2.482676 0.000000
C 1.209387 0.698222 0.000000
H 2.150068 1.241320 0.000000
C 1.209426 -0.698262 0.000000
H 2.150107 -1.241358 0.000000
C 0.000013 -1.396474 0.000000
H 0.000011 -2.482675 0.000000
end