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Article ID: 1064 - Last Modified:

I have run several related jobs in Jaguar. Is there a way to quickly scan the output files and extract certain numbers?

Yes. Use the jaguar results command, which is described in Section 5.1 of the Jaguar User Manual. If, for instance, you would like to extract final energies from the output files in a directory, along with the method and basis set used in each calculation, you would issue the following command:

jaguar results -title -jobname -method -basis -energy *.out

This command would return output similar to that below:

 Job Name Method
Basis
 Energy
[hartree]
ch2-a ROHF 6-31g* -38.839038
ch2-b HF 6-31g* -38.865179
ch2-c ROHF/LMP2 6-31g* -39.002542
ch2-d HF/LMP2 6-31g* -38.962044

Keywords: Jaguar, brief, summary, summarize

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