2
$\begingroup$

I work now with larger job files and use the --Link1-- keyword to organize up to 10 jobs in one job file. This works very well for me. But I got a lot of job series with numbered consecutively in the Titel section and the name of the specified chk-files.

This is a small sample of my code:

%chk=x0_ground_low.chk
%mem=80GB
%nprocshared=8
#p opt b3lyp/6-311+g(2d,p) nosymm

low optimization no.x0 ground

0 1
C         -0.65829        1.17916        0.00108
C         -1.36344       -0.02375        0.00285
C          0.73771        1.19337       -0.00082
C         -0.65909       -1.22650        0.00278
C          1.43195       -0.01475       -0.00091
C          0.73888       -1.22664        0.00093
Cl        -1.53314       -2.71418        0.00498
Cl        -1.52136        2.66877        0.00121
O          2.79865       -0.02609       -0.00280
O          1.44835       -2.39879        0.00087
H         -2.44987       -0.02276        0.00427
H          1.26734        2.14102       -0.00216
H          3.13615        0.88329       -0.00455
H          0.80881       -3.13311        0.00244

--Link1--
%oldchk=x0_ground_low.chk
%chk=x0_ground_high.chk
%mem=80GB
%nprocshared=8
#p opt=(tight,calcfc,recalcfc=3) geom=check scf=qc b3lyp/6-311+g(2d,p) nosymm int=ultrafine

high optimization no.x0 ground

0 1 

So what I am now looking for is to number up automatically x0 to x1, x2 ... xn in the Titelsection with low optimization no.x0 ground and high optimization no.x0 ground and also in the checkpoint files: %chk=x0_ground_low.chk %oldchk=x0_ground_low.chk %chk=x0_ground_high.chk Is it possible to include variables for the x0 like in a bash-script and just change the variable at each file? I can not write a bash script because I use slurm in a cluster as management system. So I got my slurm file which opens the .gjf-file from gaussian. So it would be nice just to modify the .gjf-file.

Thanks!

$\endgroup$
6
  • $\begingroup$ Would you not be able to use bash/tcsh/python from within your slurm job script? The initial step of the job would just use a scripting language to format the titles and chk names and the latter portion would run that modified input file. As far as I know, Gaussian doesn't have this functionality of providing variables (besides for geometric parameters of the calculation). $\endgroup$
    – Tyberius
    Jul 22, 2022 at 13:28
  • $\begingroup$ I have no idea how slurm works if I am honest. I got a super short script so start slurm where I just should enter the job name of the file from gaussian $\endgroup$
    – Andrea
    Jul 25, 2022 at 12:17
  • $\begingroup$ We did have an earlier question/answer about how to write SLURM jobs. If you know bash/python, its more or less as simple as just adding a line to call that bash/python file to write your input. $\endgroup$
    – Tyberius
    Jul 25, 2022 at 13:26
  • $\begingroup$ I gave my +1 long ago, but just wanted to come back and check how things are going. Did you figure this out? Are you still working on it? Let us know! $\endgroup$ Jan 31, 2023 at 21:56
  • $\begingroup$ @NikeDattani I found another way with a bash script. this works much easier for me. took a while to get familiar with bash but now it is a better workflow. thanks for interest in my problem+ $\endgroup$
    – Andrea
    Feb 1, 2023 at 8:28

0