Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: Wiberg bond index

Fumihito Mohri

On Thu Aug 4 '11 12:00pm, Bahjat Saeed wrote
>Can Firefly calculate wiberg bond index?

Dear Bahjat Saeed

Dear Bahjat Saeed

In the last part of an output file of Firefly, we can see 'BOND ORDER AND
VALENCE ANALYSIS'. This bond order is calledeMayer bond order'. This is
an extended form of Wiberg bond index. You can use this instead of Wiberg
bond index, if you need only values of the bond order (i.e. In such a case,
no NBO method is necessary).  The following paper may be helpful for you,
because it gives the historical background of Mayer bond order and Wiberg bond
Acta Cryst. (2003). B59, 190-208

F. Mohri

[ Previous ] [ Next ] [ Index ]           Sun Aug 28 '11 7:16am
[ Reply ] [ Edit ] [ Delete ]           This message read 2769 times