CCL: W:Bond order
- From: Eduard Matito <eduard_-_stark.udg.es>
- Subject: CCL: W:Bond order
- Date: Tue, 18 Oct 2005 20:20:31 +0200
Sent to CCL by: Eduard Matito [eduard{=}stark.udg.es]
It depends on what you mean by "large", but maybe you can
try using
fuzzy-atom bond orders.
Check for instance: Mayer, Salvador CPL 383 (2004) 368. They give
their
program for free.
It has applied to C60, and maybe you can go further ...
yang zhen na yangzn553/anenu.edu.cn wrote:
Sent to CCL by: "yang zhen na" [yangzn553**nenu.edu.cn]
How to calculate the bond order of large molecule?>