Abstract


Application of effective core potentials to density functional calculations of inorganic species

P. Jeffrey Hay, Richard L. Martin, Georg Schreckenbach, and Neil J. Henson. Theoretical Chemistry, Los Alamos National Laboratory, MS B268, Los Alamos, NM 87545, fax: 505-665-3909, pjhay@lanl.gov

Recent experiences will be discussed in the use of effective core potentials in calculations using density functional techniques. Results using ECPs will be compared with all-electron relativistic approaches. Examples will include actinide complexes encourntered in solution chemistry and transition metal complexes interacting with small molecules such as methane, dioxygen, hydrogen peroxide, and olefins.

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