Tutorial 3.2 Creating a PQS input file

Step 6
Preparing the input file

Once perfluoroanthracene has been successfully built, the PQS input file can be prepared. We are going to optimize the geometry using DFT and then compute vibrational frequencies (to characterize the nature of the stationary point, i.e., to ensure that it is a minimum) and NMR chemical shifts.

Select the CalculationJob Input menu item to start the input generator. Since our build file has not yet been named, the File Save dialog (Figure [*]) will appear, prompting you to provide a filename. By default the empirical formula will be provided as a filename; this can be changed by typing in an alternative name. Here the file has been named F-anthracene.pqb
(the file extension must be pqb).

Image 1-8
File Save dialog

Once the file has been successfully named, the input preparation window will appear, Figure [*]. As shown, the job has been set up as a B3LYP/tzvp_ahlirchs optimization + frequency + NMR.

Image 1-9
Input generation window - finished input

Press the Done button to save the changes to the input file.