Calculating Ωtheor using Fitting with Symmetry
Step 1: Standardize the FIT# identifiers by assigning the same tag to equivalent atoms. This simplification reduces the number of variables, increasing processing speed and helping the algorithm find the global minimum.
Step 2: In the "Forced Electric Dipole Mechanism" panel, ensure you replicate exactly the same FIT# identifiers assigned in the previous step ("Dynamic Coupling Mechanism") for each equivalent atom. The identical correspondence between the two systems is mandatory to avoid inconsistencies and errors during the execution of calculations.
Step 3: The calculation file will be sent to the File Manager and will display an hourglass icon during processing. Once completed, refresh the page to access the file in .log format.
Step 4: After the calculation is complete, access the File Manager to view the processed data directly in the opened .log file.
Step 5: Compared to calculations without simplification, if the user chooses to perform this tutorial procedure, they will notice that the Theoretical OMEGA results will be obtained with a significantly faster completion time while maintaining the accuracy of the parameters.
