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News

04/23/12

PQSMol 2.0 revision 3 for Mac OS X is available now. Please visit the software section to download.

04/16/12

PQS 4.0 revision 4 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

03/13/12

Intel Sandy Bridge 8-core based QuantumCubes^TM and AMD Interlagos 12- and 16-core based QuantmCubes^TM are available now. Please visit the machines section for details.

11/14/11

Website/email disruption. On Friday 11/11/11 our 10 year domain name registration expired. As a result we were unreachable via our website or email until Monday 11/14/11. We apologize for any inconvenience.

10/26/11

PQS 4.0 revision 3 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

09/13/11

PQS 4.0 revision 2 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

09/09/11

PQSMol 2.0 revision 1 is now available for Linux. It is a free upgrade for 2.0 users. The Trial version does not require a license and is free to download.

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 1 - Lactic Acid

To get you started using PQSMOL and PQS , we will begin the tutorials with a simple example molecule - Lactic Acid.

Lactic acid, also known as milk acid or 2-hydroxypropanoic acid, is used in several biochemical processes in the human body. Its chemical formula is C₃H₆O₃. It is schematically shown in Figures and .

Lactic acid structure diagram

Lactic acid structure

In this example we will:

• build the molecule
• perform an initial optimization, using the Sybyl5.2 force field
• create a PQS input file
• run a PQS calculation
• examine the molecular orbitals and display the vibrational frequencies

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