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org.gennbo.help.run.txt Maven / Gradle / Ivy

NBORun: GENERAL PROGRAM USAGE

By default, the NBORun module performs NBO analysis of the selected wavefunction archive (.47) file 'JOB.47' and writes the output to a corresponding 'JOB.NBO' file (as though the 'GenNBO < JOB.47 > JOB.NBO' command were given).

Alternatively, NBORun can calculate the wavefunction with a chosen ESS program, specified by a corresponding 'ESS.BAT' batch file and 'JOB.ESS' input file (as though the command 'ESS JOB.ESS' were given). This allows you to perform the wavefunction calculation and NBO analysis in a single step.
 
You will be prompted with the list of JOB.47 files as found in the directory last used by Jmol-NBO. After a particular job is selected, the program will display the current list of $NBO keyword options and allow you to insert additional options, if desired.

When notified that the job is finished processing the 'JOB.NBO' output becomes available for NBOView orbital plotting (if the PLOT keyword was included) or NBOSearch data-mining.