CCL: Spin Delocalization/Localization using two different functionals



 Sent to CCL by: "Kerry Jeffry Wrighton" [kerry.wrighton*usach.cl]
 Dear CCL team
 I have a question related to equilibrium geometries using B3LYP (hybrid) and
 BP86 (GGA) functionals using the same basis set for both methods (TZV). I have
 optimized the structure of a hexavanadium cluster, which contains 4 V(IV) and
 2 V(V) atoms. When I used the B3LYP functional, spin density is perfectly
 localized over 4 V(IV) atoms. In the case of the BP86 functional the spin
 density is full delocalized over the 6 V atoms. In both cases, the structures
 are validated through the frequency analysis and comparison with bond
 distances of crystallographic data. Why did it happen?
 Best Regards
 Kerry Wrighton-Araneda