Hi,
When setting up TD-DFT calculations in Turbomole 5.10 for particular point groups (e.g. C3, S6) I have seen Define crash with the following error message:
symmetry group of the molecule : s6
the group has the following generators :
s6(z)
6 symmetry operations found
there are 4 real representations : ag eg au eu
maximum number of shells which are related by symmetry : 6
determining totally symmetric integral contributions
- equivalent to irreducible tensor elements -
which can be formed within each triple of representations :
representation triple contributions
ag ag ag 1
ag eg eg 2
MODTRACE: no modules on stack
zero vector in <clnvec>
define ended abnormally
define ended abnormally
program stopped
This happens immediately after leaving the "ex" menu (after selecting option "rpas") with a *.
While for the majority of other point groups it works just fine. Is this an inherent limitation of the code, a bug, or am I doing something wrong?
With kind regards,
Martijn
