Subject: Correction to: New software for automatic point group deter>

From: "Dipl.-Ing. Karl NEDWED" <[email-masked]>
Date: Mon, 7 Mar 1994 11:46:47 +0100

Dear netters,

sorry for the garbage in the first exploded message you have just received.

Within the last few years there have piled up requests how to determine point 
groups of molecules automatically, i.e. with a computer. A number of methods 
have been developed, but they all lack either applicability to a computer or 
suitability to determine all existing point groups. A computer program is 
needed that 
* determines the point group of molecules automatically in a reasonable time,
* lets point group determinations pe performed, even of distorted 
  molecules(!),
* lets multiple point group determinations of the same molecule be performed, 
  each one with a different allowance of distortion.

We have been working on this problem for a year now and are proud to present 
a software that will do ALL THIS for you and and a lot more.
The computer program is called SYMAPPS for Windows and runs on IBM PC or 
compatible systems under MS Windows(R). 
The main features are:
* Input of molecular data via absolute (Cartesian) coordinates.
* Input of molecular data via internal (Z-matrix) coordinates.
* Automatic point group determinations of any molecule. Neither the size of 
  the molecule nor the detected point group is subject to any restrictions 
  (apart from computer memory). The extent of distortion can be gauged by a 
  so-called uncertainty parameter T, which can be chosen from 0 to about 0.7. 
  The greater T, the greater the distortion of the molecule may be in order 
  to still find an idealized point group of high symmetry. For example, if a 
  particular compound shows a Jahn-Teller-Effect, with a small value of T the 
  point group D4h will be found, while for larger values of T the group Oh 
  will occur. It is the user's task to decide, if in his computations the 
  distortion is too large to use Oh or not. In any case, the extent of 
  distortion can be gauged by the absolute value of T.
* Visualization of molecules in a three-dimensional, perspective outline 
  mode on screen. Only bonds and atom identifiers are displayed in this mode. 
  Real time rotating and resizing is possible.
* Visualization of molecules in the three-dimensional perspective spacefill 
  mode on screen, where atoms assume spherical shapes. 
* Display of the character tables of arbitrary point groups (not restricted 
  to the 32 crystallographic ones).
* Reduction of reducible representations into their irreducible components.

SYMAPPS for Windows will be of great use to chemists physicists and 
crystallographers, involved in both research and teaching.

For a demo version, please contact 

***Karl NEDWED
***Institute for Physical and Theoretical Chemistry
***Graz Institute of Technology
***A-8010 Graz
***Austria
***E-mail address: [email-masked]

or simply ftp it from

***server: ftp.tu-graz.ac.at
***login: anonymous
***password: your E-mail address
***directory: pub\msdos\symapps

The full version will be available soon. A single user edition will be US$100 
(excl. 20% VAT and delivery), for site licenses please contact us.

We hope that SYMAPPS for Windows will simplify a lot of time-consuming 
computations and determinations in laboratories.