Hi,
I can't get the attached structure (sqm.in) converged. What happens is
that the wave function won't converge somewhere along geometry
optimisation, at some arbitrary step (not the first step) depending on
name list parameters.
I have no particular interest in this one. The problem just came up in
a larger test set. The structure is ZINC03814828. Same result with
ZINC03814832 which is almost the same.
The current name list is an outcome of playing around with various
parameters but without luck. What I wonder is if this could still be
made to converge or if there is a set of known structures which just
cannot be converged? If I replace the carboxy-ethyl group with propyl
the structure converges at scfconv=1.0D-9.
Many thanks,
Hannes.
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Received on Thu May 08 2014 - 03:30:02 PDT
