3.5. ONIOM#
3.5.1. Clusters Calculation#
The ONIOM module manages the optimization and ONIOM calculation for Gibbs free energy extrapolation. It can be done from the command:
oniom ⟨input.gjf⟩ [⟨-options⟩]
where input.gjf is a file with GaussView format for microssolvation calculation, and “-options” a set of the configurations for the calculation execution.
Note
Simply type oniom in the terminal and press enter to see the full list of execution options for the module.
3.5.2. Execution Options#
oniom ⟨input.gjf⟩ [⟨-options⟩]
-------------------------------------------------------------------------------------------------
⟨input.gjf⟩ = File with GaussView format for Solvate/Microssolvation calculation
-------------------------------------------------------------------------------------------------
-opt : Execute geometry optimization in forced mode. [Default: No] [-op]
-ext : Execute ONIOM extrapolation in forced mode. [Default: No] [-ex]
+ ----------------------------------------------------------
-srm : Execute calculation in a serial mode. [Default: No] [-sr]
-for : Execute optimization and extrapolation in forced mode. [Default: No] [-fm]
-deb : No extrapolation execution: only tests. [Default: No] [-ne]
+ ----------------------------------------------------------
-prc = Number of parallel CPU processes to run. [Default: 8] [-pc]
-mem = Amount of memmory to be used (in GB). [Default: 16] [-mm]
-------------------------------------------------------------------------------------------------
3.5.3. Quickstart Examples#
Under construction…