CCL: Extended Huckel for Band structure calculation on Gaussian
- From: Geoffrey Hutchison <geoffh*pitt.edu>
- Subject: CCL: Extended Huckel for Band structure calculation on
Gaussian
- Date: Thu, 13 Sep 2012 16:02:09 -0400
Sent to CCL by: Geoffrey Hutchison [geoffh ~ pitt.edu]
> 2) What alternative software do you recommend
Use YAeHMOP, formerly from Roald Hoffmann's group: http://yaehmop.sourceforge.net
It's an older program and not really maintained anymore, but it works and has
software for processing the band structure results.
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh*|*pitt.edu
web: http://hutchison.chem.pitt.edu/