ED Software - SHREx (SHRINK Extractor)

A program for analysing SHRINK output and presenting it in a convenient way, suitable for further usage in a least-squares analysis software. Analogues are unknown. Written in Python.

Copyright (C) 2004-2007 Alexander Zakharov

Downloading

"Q2SHRINK 1.0.2 (Python source)"

Installation

• Linux and other UNIX-like OSes

  The SHREx program consists of a single Python script which should be executable provided that your system has a Python interpreter installed (most Linux distributions have it installed by default) and available from /usr/bin/python location. Just put it into a directory where other executable files are located (for example, $HOME/bin/ or /usr/local/bin/).

• MS Windows

  The Windows version of SHREx includes shrex.exe (executable file) and pythonXX.dll (Python DLL file, where XX is the Python version). Place them into a folder from which shrex.exe can be runned using "shrex" command in the command line.

Usage

Execute the following command for the command line: shrex [atom renumbering file] [convergence]

Parameters

• SHRINK output file - name of a SHRINK output file (mandatory argument)
• atom renumbering file - text file containing atom renumbering table in the following two-column format:

  1 2
  2 3
  3 5

  In the example shown above atom 1 will be presented as 2 in the output, 2 as 3, and 3 as 5.

• convergence - maximum difference between two distances (in %) which can be considered equivalent. Default value is equal to 0.0001% and is suitable for calculations carried out using a correct symmetry point group. Increase the convergence for treating badly performed Gaussian calculations with wrongly determined (lower than it should be) symmetry. Use with caution - wrong symmetry may cause another problems.

Output

SHREx provides lists of the first and second approximation amplitudes and corrections.

• Atoms - pair of atoms for which the data is printed
• Dist. - internuclear distance for this pair
• Ampl. - r.m.s. amplitude for this pair
• Corr. - vibrational correction for this pair
• M - multiplicity (number of symmetrically equivalent internuclear distances)
• Numbers - list of pairs of numbers of atoms corresponding to this group, number of pairs is equal to M

KCED-style list of distances is intended for use in KCED least-squares analysis program.

Version history

SHREx 1.0.2

First public release.