Parallel Quantum Solutions

since 1997

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SUPPORT

by phone: (CST)
M-F 9:30am - 5:00pm
1-877-759-2777 or
1-479-521-5118.

by email:
general/customer service
sales@pqs-chem.com
technical support
tech@pqs-chem.com

Documentation

Manuals and Guides

• PQS Manual (PDF)
• PQSMol Manual (PDF)
• PQS installation instructions and overview (TXT)

Tutorials

• Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
  • 1.1 Building the Lactic Acid molecule
  • 1.2 Creating a PQS input file
  • 1.3 Submitting the PQS job
  • 1.4 Visualizing the PQS job output
• Tutorial 2 - VCD spectrum of CHFClBr
  • 2.1 Building CHFClBr
  • 2.2 Creating a PQS input file
  • 2.3 Submitting a PQS job
  • 2.4 Visualizing the PQS job output
• Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
  • 3.1 Building Perfluoroanthracene
  • 3.2 Creating a PQS input file
  • 3.3 Submitting a PQS job
  • 3.4 Visualizing the PQS job output
  • 3.5 Building 1-Methoxy-Perfluoroanthracene
  • 3.6 Visualizing the PQS job output
  • 3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
  • 3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene

Tutorial 2.3 Submitting a PQS job

Step 9
Submit the PQS job.

We are now ready to run the PQS calculation. Use the Calculation→Submit Job menu item to submit the job. You should now see the confirmation dialog in Figure .

Job submission confirmation dialog

Press the OK button to close the Job Submission confirmation dialog. As soon as any output is generated by PQS job, it is displayed and updated in real time in the output window, Figure .

Job output window

Two files are monitored in the job output window: the .out file in the text area at the top of the window, and the .log file in the bottom. As output is produced it is added to the end of the file and the display scrolls down. Use the scrollbars on the left side of the windows to scroll up and down through the file.

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