[molpro-user] Grid construction

Gerber Iann iann.gerber at lcm3b.uhp-nancy.fr
Wed Oct 19 09:18:59 BST 2005

Dear all users,

switching from the 2002.2 version to the 2002.9 one, I face a little problem.
In the older version it was possible to construct a special integration grid 
for the numerical quadrature in the DFT part. One was also able to use the 
same grid for different KS calculations, e.g one can think about 
superposition grid error in some interaction potentials.
The problem is that I can't find a way to repeat the same calculations  in the 
2002.9 version because now fir each KS calculations a new grid is 
constructed. How to avoid this ?

Best wishes,  
Iann Gerber

Laboratoire de Cristallographie et
Modélisation des Matériaux Minéraux
et Biologiques

Université Henri Poincaré
Faculté des Sciences et Techniques
B.P. 239
54 506 Vandoeuvre-lès-Nancy

iann.gerber at lcm3b.uhp-nancy.fr

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