Abstract
The LCAO (Gaussian) Local (Spin) Density method is being applied to an ever increasing variety of problems. Spectroscopic constants have been calculated for a number of transition metal diatomics (V2,Cr2,Mn2,Fe2,Cu2,Mo2,Pd2,Ag2,PdH,AgH,AgO,AgF) and the nature of the binding has been elucidated. The performance of the method has been tested for the triatomics O3,S3 and CH2 which are prime examples of molecules having two close-lying states, the correct treatment of which requires an accurate treatment of electron correlation. The use of compact basis sets and (relativistic) model potentials for the core electrons has allowed the method to be extended to the study of transition metal clusters and chemisorption complexes. Preliminary results for the systems Agn+O, Agn+ O2 and Pdn+ CO will be presented.
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