Alpha/Beta Occupations

[Marcella Iannuzzi]

Dear Carlos,

the difference in the total number of electrons in alpha and beta is 
specified by the multiplicity.
This should be sufficient if you want to move the HOMO electrons.
Kind regards
Marcella


On Thursday, September 14, 2017 at 10:13:13 PM UTC+2, carlos wrote:
>
> Is it possible to set the occupations of the alpha/beta spin orbitals 
> separately in the input?  I'm using the "List" keyword in the smearing 
> section of the input with the occupations of the orbitals listed after the 
> keyword. It works fine for restricted Kohn-Sham and I can set any 
> occupation that I want.  But if I try to do the same for an unrestricted 
> calculation I get an error message. 
>
> 16:03:52 ERRORL2 in qs_mo_occupation:set_mo_occupation_1 processor 0
>
> For the UKS calculation, I listed the alpha occupations followed by the 
> beta occupations but that doesn't seem to work.  
>
>
>
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