Hello everyone,
I have to compute the vibrational frequencies for a pretty big system
(doubly-protonated gramicidin-S in gas-phase, 176 atoms) at
def2-TZVP basis level.
I've encountered a couple of problems though:
1) the automatic redundant internal coordinate command (ired) fails
completely crashing define right on the spot.
I've solved this problem using cartesian coordinates instead of internal,
2) the statistic run crashes as well without doing anything basically.
The only way I could "solve" the latter problem was to modify by hand
the control file taking as reference what a successful statistic run writes
into the control file of a completely different system, namely I've modified/
added the following few lines:
$last step statistics run for dscf
$statistics off
$2e-ints_shell_statistics file=metastase
$end
... using the 'metastase' file generated for the "different system".
Now the geometry optimization is running and I got quite
a few steps already... but the question is:
can I rely on the results I will obtain?
In other words, could a wrong/fake metastase file mess
up everything?
Thanks,
MG.