Dear Dr. Wang,

Dr. Autschbach has provided SCM with some source code that calculates
the matrix product
PS inside ADF and performs a few basic analyses on it in the population
analysis part
of ADF. In the next ADF release this will allow you to print the Mayer's
bond order index.

The program by Prof. Bridgeman's group in Hull, mentioned by Dr.
Bandeira in his message,
has more functionality than the basic option that will become available
in ADF itself.

Best regards,
Stan van Gisbergen

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?
>
>Thanks a lot.
>
>Best wishes,
>WangBw
>
>the State Key lab of Rare Earth
>Peking University, China
>
>bingwuwang_at_vip.sina.com
>
>
>
>
>

-- 
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
TC, FEW, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam 
The Netherlands 
T +31-20-4447626
F +31-20-4447629
vangisbergen_at_scm.com
www.scm.com