화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.379, 537-542, 2002
Generalized spin orbital density functional study of multicenter metal systems
We have firstly developed the ab initio linear combination of gaussian type orbital (LCGTO) program of generalized spin orbital (GSO) density functional theory (DFT) and applied it for multicenter metal clusters with noncollinear spin structures. It was found that two- and three-dimensional spin states become ground-states for Cr-3 (D-3h) and Cr-4(T-d) respectively, indicating importance of GSO treatment of DFT for these Clusters.