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

expand menu collapse menu Manuals and Guides
  • PQS Manual (PDF)
  • PQSMol Manual (PDF)
  • PQS installation instructions and overview (TXT)
expand menu collapse menu 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
4.1.3 Submitting the PQS job

Tutorial 1.3 Submitting the PQS job

Step 10
Submit the job.

With a completed input file we are ready to submit the job. Use the Calculation→Submit Job menu item to run the calculation. The job is submitted and you should see a confirmation dialog in Figure [*].

Image tutorial-ex1-submit
Job Submission - confirmation

At this point PQSMOL begins to monitor the output of the PQS calculation. As soon as output is produced it is displayed in the PQS Output window, shown in Figure [*].


Image tutorial-ex1-submit2
PQS Output window

Two files produced by PQS are monitored. In the top frame, the contents of the .out file (in our example C3H6O3.out) and in the bottom frame the .log file (in our example C3H6O3.log) are displayed.


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