Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
Using ADF: Some Comments and Examples
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Michael Patzschke 02.06.2006• MO’s <strong>and</strong> Densities : Best to use the GUI. Almost all external programs need the <strong>ADF</strong>utilities.• External tools: DGrid, Basin, NBO, Molekel, gOpenMol• DGrid is a very useful free tool for calculating different properties like the electron localisationfunction, densities, spin densities, gradient of the density <strong>and</strong> more. Contact theauthor Miroslav Kohout for more information (kohout@cpfs.mpg.de), or have a look athttp://www.cpfs.mpg.de/ELF/ . The DGrid program works well together with gOpenMolInstitut für Nukleare Entsorgung 6