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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 Calculation→Job Input menu item to start the input generator. Since our build file has not yet been named, the File Save dialog (Figure
Once the file has been successfully named, the input preparation window will appear, Figure
Press the Done button to save the changes to the input file.
Step 6
Preparing the input file) 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).
. As shown, the job has been set up as a B3LYP/tzvp_ahlirchs optimization + frequency + NMR.