Article ID: 1207 - Last Modified: June 3, 2011
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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