CCL: Spin Delocalization/Localization using two different functionals
- From: "Kerry Jeffry Wrighton"
- Subject: CCL: Spin Delocalization/Localization using two different
- Date: Thu, 12 Jun 2014 19:09:52 -0400
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?