Feature Requests item #2980518, was opened at 2010-04-01 12:23
Message generated for change (Tracker Item Submitted) made by nobody
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835080&aid=2980518&group_id=165310
Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: Commands / Extensions
Group: v 1.0.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Bader analysis
Initial Comment:
Implementing Bader analysis from references below. Source code is also available for the standalone software which can be incorporated into Avogadro, authors of it would like the source code developed by community
Jonas
http://theory.cm.utexas.edu/bader/
References:
* G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 254-360 (2006).
* E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman An improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007).
* W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009).
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835080&aid=2980518&group_id=165310