[Wien] case.inst file -- Europium

[Stefaan Cottenier]

> From the periodic table I see that Eu has an electronic   
> configuration of [Xe]4f76s2  so I do not understand why do see the   
> 5d orbitals having a single electron whereas there are only 6   
> electrons in the 4f.  can someone please explain ?

The occupation in case.inst need not to agree with the free atom  
configuration. It is only meant to give a reasonable starting value to  
lstart. The scf cycle will later take care of where exactly to put the  
electrons. Some free configurations (even when they are the ones that  
experimentally appear) make lstart crash. Therefore, the default  
inputs have been verified not to lead to a crash.

Stefaan


-- 
==== NEW EMAIL ====

Stefaan Cottenier
Center for Molecular Modeling
Ghent University
Proeftuinstraat 86
BE-9000 Gent
Belgium

http://molmod.Ugent.be
email: Stefaan.Cottenier /at/ UGent.be     <===== NEW EMAIL ====