[Wien] case.ineece when MULT > 1

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Fri Mar 9 20:49:59 CET 2007


> I think the correct case.ineece file should contain:
> -9.0 3 emin, natorb
> 9 1 2 Co-atom index, nlorb, lorb
> 10 1 2 Co-atom index, nlorb, lorb
> 7 1 3 Pr-atom index, nlorb, lorb
> EECE HYBR / EECE mode
> 1.0 fraction of exact exchange

I agree. Multiplicity is taken into account 'automatically', and  
should not be considered explicitely in case.ineece.

Stefaan


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