CCL: W:Bond order



Dear Yang Zhen Na,

ADF2005 can calculate bond orders using the Nalewajski-Mrozek approach.
(Nalewajski, R.F.; Mrozek, J.; Michalak, A. International Journal of Quantum Chemistry 1997, 61, 589.)

This method gives results that are less basis set dependent than other methods.
It has also been successfully applied to transition metal compounds with large basis sets:
http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page190.html#keyscheme%20BONDORDER
In addition the Gopinathan-Jug and Mayer bond order indices are calculated for comparison.

I do not think these bond orders are very time-consuming to calculate.

Best regards,
Stan van Gisbergen

On Oct 18, 2005, at 8:20 PM, Eduard Matito eduard()stark.udg.es wrote:

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?>








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