Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
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Michael Patzschke 02.06.2006⋆ Then the atomic fragments are defined with a simple <strong>ADF</strong> run on the atom, the TAPE21file is saved (here as t21.Au)⋆ A ZORA calculation is performed, therefore the appropriate ZORA basis set must beused⋆ Then the geometry optimisation is performed, the geometry is given in z-matrix formatthis timeInstitut für Nukleare Entsorgung 20
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