Subject: Software announcement: Extended Huckel calculator for Windows95

From: <[email-masked]>
Date: Mon, 5 May 1997 17:44:52 -0400 (EDT)

I want to announce Huckel 3.0, a shareware program I developed.

With the program you can perform the Huckel analysis on any molecule you
wish. The number of atoms is unlimited, the number of kinds of atoms is unlimited and you have full control of the parameters involved. 

I tried to make this program for students as well as for researchers.
Extensive help is available online for all the options available. A short tutorial can be taken as a quick guide through the 
program. A theory section is available for students that get interested in the theory behind the calculations. 

As input to the program you draw a structure formula. The results of a calculations can be 
viewed as a level diagram and as a MO diagram. At any stage the bare numbers
can be 
viewed: the Huckel matrix, the diagonal Hamiltonian, the eigenvectors and the
eigenfunctions. 

To preview of the software, turn to the Huckel project pages on my web site.
Go to the 
downloads section to download the program (about 4.3 MB).

http://members.aol.com/gjlinker/

Key program characteristics:
-windows 95 version only.
-draw a structure formula to define the molecule you want to calculate.
-output is presented in MO diagrams, a level diagram and in bare numbers.
-full control of all alpha and beta parameters.
-define your own atoms in the atoms database.
-save molecules to files for later use.
-extensive help file.
-calculation of pi charges and bond orders.
-size: about 4.3 MB download
-no specific memory/hardware required

There is more information available on my web site. 
Please send your comments and feedback to 

[email-masked]

drs Gerrit-Jan Linker
Analyst programmer @ SCT international Ltd.
Manchester UK
email:   [email-masked]
web:     http://members.aol.com/gjlinker/index.htm