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since 1997

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    SUPPORT

    by phone: (CST)
    M-F 9:30am - 5:00pm
    1-877-759-2777 or
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    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
4.2 Example 2 - CHFClBr


Tutorial 2 - CHFClBr

Our next example is simple to build. The molecule is CHFClBr, Figure [*].


Image t1-1
CHFClBr

This system is chiral and we are going to calculate and examine its VCD spectrum. This involves both an NMR and a standard Hessian computation enabling both the IR and NMR spectra to be simulated as well.


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