wangbw wrote:
> Hi,
>
> I want to compute the Mayer's bond index of a molecular including transition metal atom. Could ADF provide the Mayer's bond index or print out needed information to compute it?
>

There's a program that can do that from ADF output. You can find it here
http://freeside.dcs.hull.ac.uk/~ch8cje/project/src.php

There are certain tricks that you'll have to pull to make the program
provide you with the results. Namely you'll have to run a single point
on your optimized model and with the following keywords:

OLDORTHON

PRINT Ovlbas

EPRINT
 eigval 2000
 orbpop 2000
 subend
 scf eigvec
END

If you don't have a compiler I can provide you with a Windows
pre-compiled binary.

-- 
Nuno A. G. Bandeira -
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