Subject: Re: CCL:NEWBAND1

From: <[email-masked]>
Date: Wed, 25 Jun 1997 06:34:42 -0400 (EDT)

On Wed, 25 Jun 1997, Asako Koike wrote:

>         I would like to know about 'NEWBAND1' developed by Hoffmann group,
> which  does tight binding caluculations at the extended Huckel level. Is it
> possible for me to get this program ?

I'm currently in the Hoffmann group and I've never heard of newband1.
We used to use a number of programs with "new" names, like new3, new5, 
new3e, znew3, etc, but newband1 wasn't one of them.

The program we use now for eHT calculations on both molecules and extended 
structures (polymers, surfaces, solids) is my YAeHMOP.  YAeHMOP has
programs for both the generation of the electronic structure and 
visualization of the results.  It runs on Unix workstations and power
macintoshes.  The package is freely available in both source and
binary forms from either our web site:
http://overlap.chem.cornell.edu:8080/yaehmop.html
or our anonymous ftp site:
ftp://overlap.chem.cornell.edu/dist/yaehmop

The web site has a description of the program, some sample input files, 
and a link to the HTML version of the manual.

YAeHMOP is written almost entirely in C and uses dynamic memory
allocation, so the only limit on the size of the calculation you
can do is the amount of virtual memory available on your computer
and how long you are willing to wait for it to run.

I hope you find this helpful.

Regards,
Greg Landrum ([email-masked])

Graduate Student
Hoffmann Group
Cornell Chemistry
http://overlap.chem.cornell.edu:8080/~landrum