[Wien] Bader surface

[Javier Fuhr]

On Monday August 4 2003 11:33, Vasili Kochin wrote:
>  Dear Wien users
> could please somebody tell me how do I get the Bader surface?
> I run x aim -c   and
> in the case.surf I find:
>  9   8.1663920000   3.4545129655   9.1845638380
>  10   0.0000000000   3.1415926536
>  10  -0.7853981634   2.3561944902
>   0.22894430 -0.74441063  0.17351563E+01 -0.69822967E-02
>   0.22894430 -0.57344020  0.20792188E+01 -0.15651607E-01
>   0.22894430 -0.28181589  0.16962500E+01 -0.22944280E-01
>   0.22894430  0.10462227  0.15751562E+01 -0.28199523E-01
>   0.22894430  0.55154690  0.15341406E+01 -0.30949396E-01
>   0.22894430  1.01924943  0.15267187E+01 -0.30949396E-01
>
> what is the meaning of these numbers?
>

The first line gives the atom number and its position. The second and third 
lines are the grid as defined in case.inaim. After those three lines, each 
line correspond and one point in the angular grid:

theta   phi    r(theta,phi)    w

w is a the weigth used later for angular integration.

Regards,
Javier

----------------------------------------------------------
Javier Daniel FUHR
CRMC2-CNRS
Campus de Luminy, Case 913
13288 Marseille Cedex 9 - FRANCE

e-mail: fuhr at crmc2.univ-mrs.fr