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Forum: ADF and ADF-GUI discussions

Topic: hybrid functionals and single determinants

Link	Post Time	Author	Message Excerpt
320	08 Sep 2006, 01:09 PM CEST	Erik van Lenthe	Indeed the combination of key Slaterdeterminants and hybrid functionals is not working correctly. As you wrote, you can use the occupations key. Like with the SlaterDeterminants keyword, if you use the occupations key you need to lower the symmetry if you want to use different occupations for the subspecies of a degenerate irrep. Within the SlaterDeterminants keyword you can use occupation numbers for the irreps of the higher symmetry. If one uses the occupations key you need to set occupation numbers for the irreps of the lower symmetry, which means that you have to find out which irreps of the higher symmetry go to which irreps of the lower symmetry. You should be able to find that out if you do a one trial calculation.

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Received on 2006-09-09 07:00:02