Dear Francois,
I am trying to use the RED server to generate charges for a nucleoside with
5'OH and 3'OH termini, and I am emailing you about my job P10536. I
submitted my own Gaussian output with this job. Because I have had errors
in my RED Server jobs before for not properly removing frequency jobs from
the output, I simply left out the Freq keyword in my Gaussian input script
when calculating geometry optimization:
*%Chk=Your-chkfile.chk*
*%Mem=256MB*
*%NProc=1*
*#P hf/6-31G* Opt=(Tight,CalcFC) SCF(Conver=8) Test*
*Gaussian optimization output to be used by R.E.D.*
*...*
The resulting output from this job is what I submitted with my p2n file in
job P10536.
I'm emailing to ask if it is all right to just leave out the Freq keyword
like this, or does the RED Server rely on some part of the force constant
calculations?
Thank you very much, and have a great weekend,
Kamali
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Received on Fri Feb 07 2014 - 06:00:04 PST
