[Wien] file case.inst

[georg at chem.au.dk]

The problem is that O2- doesn't converge (DFT can't bind the two electrons).
Look in the manual about Watsons spheres

 Best wishes Georg

Quoting Leonardo Pisani <pisani at itp.uni-frankfurt.de>:

> Dera Wien Users,
> 
> i am trying to give as a input atomic density an anionic oxygen O2- and a 
> cationic iron Fe2+, therefore I am changing the input file case.inst in the 
> configuration of the atoms adding and removing two electrons, respectively.
> While for iron the  atomic configuration has converged, for oxygen at the 
> third iteration I obtain the following in the output of lstart:
> 
> 
>            3          350
>  nstop,iter,tets,test          362            3   9.9999999747524271E-007
>    9.9999999392252903E-009
>   NSTOP= 362  FOR THE ORBITAL  2P*
> 
> Can anybody tell me how i should interpret this output message?
> The input lstart file has been modified for Oxygen by adding 2 electrons
> in the last line as follows
> 
> O
> He 3 5
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,2.0  N
> 
> 
> 
> Thank you very much.
> Best Regards, 
> Leonardo Pisani.
> 
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885