Tutorial 2.2 Creating a PQS input file

PQSMOL includes a built-in PQS input generator, which lets you create PQS input files in a graphical environment using text entries, radio buttons, checkboxes and dropdown menus. The result is a text file containing the proper keywords, formating and syntax required by the PQS program.

Step 9
Save the build file.

Before proceeding with input file creation, we need to name our build file. Use the FileSave menu item to name our example file. You should now see the dialog in Figure [*].

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Save dialog

The empirical formula is automatically set as the filename with the .pqb extension. You may change the filename, however it has to end with .pqb. Click the OK button to save the file under the selected name.

Step 10
Start the input generator.

Use the CalculationJob Input menu item to start the input generator. The job parameters window is shown in Figure [*].

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Job parameters window - complete input file

The left frame of the job parameters window contains the user interface objects to create the input file. The left frame shows the actual source of the input file generated. It is updated in real time, as options are selected in the left frame.

Fill in the options as follows. In the Job Specification frame enter the optional title CHFClBr opt + freq + nmr + vcd. In the Calculation Type frame select the Geometry Optimization radio button and the DFT item in the dropdown menu. In the Basis Set/Method frame, select the 6-311g-dp basis set, and B3LYP for the DFT method. In the Properties frame, check the Vibrational Frequencies, NMR Chemical Shifts and VCD checkboxes. The resulting input file source is shown in the right frame in Figure [*]. Press the Done button at the bottom of the window to save the input file.

Note: The input file is saved under the same filename as the build file but with the extension .inp.

Note: If you attempt to start the input generator with an untitled build file, the Save dialog will be automatically open. The input generator will not execute until a valid filename is assigned to the build file.