G94: frequency calculation
Hi, there,
I'm wondering if the frequency calculation in g94 must be performed in the
second step of the calculation. If I have the check point file, can I do a
separate frequency calculation (without optimizing the structure again
because it takes too long). I used the following lines in my .com file and
the program stopped short after it started because of "Error termination
in NtrErr: NtrErr called from FileIO":
$ RunGauss
%mem=8000000
%chk=chkfile
# HF/LANL2DZ Freq=(ReadFC, ReadIsotopes) Geom=AllCheck Test
Thank you for your time and help.
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