Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
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Michael Patzschke 02.06.2006Conclusions• Pro’s⋆ <strong>ADF</strong> is fast <strong>and</strong> well parallelized⋆ Different basis sets for all elements available (FC)⋆ It offers a lot of functionality, especially analysis tools⋆ Very good support• Con’s⋆ SCF-convergence for fragments <strong>and</strong> numerical Hessians can be difficult to achieve⋆ Missing analytical Hessians⋆ Generating MO plots is rather tedious without the GUI⋆ Input philosophy needs getting used to⋆ Basis set comparison with other programs is difficultInstitut für Nukleare Entsorgung 21
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