Ovlbas key

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Ovlbas key

From: Nuno A. G. Bandeira <PCL41811_at_email.domain.hidden>
Date: Mon, 30 Jun 2003 16:28:26 +0100

Is the Ovlbas bug fixed in ADF2003 ? The keyword did not produce the
full overlap for the basis functions. It works in ADF2000 but not in 2002.02

This special key is required for the Mayer bond analysis especially with
this little program:

  http://freeside.dcs.hull.ac.uk/~ch8cje/project/index.php

Any alternatives on how to make ADF2002.02 spit out the numbers just the
same ?

-- 
   "The peasant who wants to harvest in his lifetime cannot wait for the
ab initio theory of weather. Chemists, like peasants, believe in rules,
but cunningly manage to interpret them as occasion demands"
* H. G. von Schnering 'Angew. Chem. Int. Ed. (Eng) 1981,20,33' *
Nuno A. G. Bandeira - IST, Lisbon
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Received on 2003-06-30 17:28:10

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