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Analysis
If possible do the analysis in a single point run. Fragments
ADFinput: Select 'Main Options' from the Menu on the right hand side.
Select the 'Fragment Analysis' in the 'Preset' menu.
Select all atoms that form a fragment.
Press and hold the Right mouse button on one of the selected atoms and select from
the popup menu 'New Fragment ...'. Bond energy analysis
ADFinput: No special input is needed. Advanced charge density and MO analysis
ADFinput: Mulliken, VDD, Hirshfeld, MDC, MO Analysis: No special input is needed. Molecular symmetry
ADFinput: Possibility to symmetrize the molecule with the Symmetry button
(the star button). | |