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Article ID: 1207 - Last Modified:

What scripts are available with Jaguar?

The Jaguar distribution comes with a set of batch scripts and Python scripts that can be submitted for execution either from Maestro or from the command line. These scripts are listed below.

JOBS.bat Run a sequence of jobs specified by the input files.
geopt-DFT-I.bat Preoptimize a geometry at the BLYP/6-31G level, then optimize at the BLYP/6-31G* level.
geopt-DFT-II.bat Do geometry preoptimizations at the HF/6-31G and BLYP/6-31G* level, then optimize at the B3LYP/cc-pVTZ(-f) level.
geopt-DFT-III.bat Do geometry preoptimizations at the HF/6-31G, BLYP/6-31G* and B3LYP/6-31G* level, then optimize at the B3LYP/cc-pVTZ(-f) level.
j2.bat Run a J2 theory calculation [27].
pka.bat Run a pKa calculation.
counterpoise.py Run a counterpoise calculation.
hydrogen_bond.py Calculate binding energy of two molecules that are hydrogen-bonded.

For more information on running scripts with Jaguar, see Section 2.10 and Section 10.2 of the Jaguar User Manual.

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