Summarizing Jaguar Results

You can obtain summaries of Jaguar results in simple table form with the following command

jaguar results [option-list] [output-file-list]

Jaguar searches the output files you specify for the information you request through the command options. The order of the options determines the order in which the corresponding data is printed. The options are listed in jaguar results Command Help.The tables produced by jaguar results can describe results from one job or several jobs. The results can be restricted to final results from each job listed (the default), or can include intermediate results (SCF energies for each geometry in an optimization, for instance). By default, each line lists information that pertains to the entire input structure, but you can also request some kinds of information for each individual atom in the structure. Data values for each output file are printed with results for each job on a separate line.

Note: The vibrational frequency options are incompatible with the molecular property and per-atom properties options. Property values that do not exist in the output file are listed as N/A.

If you want to collect results as properties in a Maestro file or an SDF file instead of a plain text table, you can use qm_descriptors.py. For more information, see qm_descriptors.py: Generate and Extract Descriptor Sets