Copyright 2007 Parallel Quantum Solutions, 2013 Green Acres Rd.
 Suite A, Fayetteville, Arkansas, USA.

 Phone: 1 479 521 5118, Fax: 1 479 521 5167

 http://www.pqs-chem.com

 sales@pqs-chem.com

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       PQS ab-initio Quantum Chemistry Software Package for Windows 

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Table of Contents:
------------------

                1. Introduction

                2. Quick Install Guide

                3. Obtaining a License

                4. Documentation


1. Introduction
---------------

PQS is an ab-initio quantum chemistry molecular modeling software
produced by Parallel Quantum Solutions. PQS is particularly efficient
for SCF and DFT geometry optimizations, vibrational frequencies and
NMR chemical shifts, and for MP2 single-point energy calculations.

PQS optionally includes the NBO program of Prof. Frank Weinhold
(University of Wisconsin)

Other software available from Parallel Quantum Solutions include:

  PQSMOL: a fully functional Graphical User Interface (GUI) for PQS
          featuring a model builder with a large fragment library,
          two force fields for structure cleanup and pre optimization,
          PQS input generator, parallel job submission and post
          visualization of geometry, energy levels, electron density
          and molecular orbitals, electrostatic potential, NMR, IR,
          Raman and VCD spectra, animation of vibrational modes.

     SQM: an add-on module for PQS which scales forces constants
          to produce a Scaled Quantum Mechanical (SQM) force field.
          The method has considerable predictive power and is often
          of great help in understanding and assigning experimental
          vibrational spectra.

Parallel Quantum Solutions manufactures parallel computers
with integrated software for high-performance computational chemistry.
Our offerings have an exceptional price/performance ratio, and are
fully configured for parallel computations "straight out of the box".



2. Quick Install Guide
----------------------

  a) Installing from MSI:
 
     a.1) login as an administrator
     a.2) find the folder containing PQS.msi file
     a.3) double click on the file icon and follow the instructions
          provided in the installer user interface



3. Obtaining a License
----------------------

After you have installed the software you need to obtain a license
in order to run PQS calculations and use PQSMol.  When you start
PQSMol (Start->Program Files->PQS->pqsmol), and a valid license file is
not found, a license dialog is displayed.  Fill in the text area with
the requested contact information.  At the bottom of the the license
dialog click on the "Send" button, to launch you default email client.
The contact information along with a lockcode, which uniquely identifies 
your machine, is pasted into the body of the message.  Based on the
information in this email, PQS will generate licenses for both PQS and 
PQSMol and email them to you.  Once you receive the license strings, execute 
PQSMol from an administrative account and paste them into the text entries 
at the bottom of the license dialog.  At this point PQSMol is fully 
installed and may be executed by all users on the system.

 

4. Documentation
----------------

The electronic documentation for the PQS software is available in PDF and
CHM formats.  You can access these files through by going to 
Start->Program Files->PQS entry in the Start menu.  To order paper copies 
of the PQS manuals visit our web site (www.pqs-chem.com) or contact PQS.