From owner-chemistry@ccl.net Thu Jun 12 20:55:00 2014 From: "Kerry Jeffry Wrighton kerry.wrighton%usach.cl" To: CCL Subject: CCL: Spin Delocalization/Localization using two different functionals Message-Id: <-50202-140612190953-4177-l4w6aaFAp410E+/K8aEAQw a server.ccl.net> X-Original-From: "Kerry Jeffry Wrighton" 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? Best Regards Kerry Wrighton-Araneda