Geometry Optimizations, Transition State searches, Intrinsic Reaction Coordinates, Linear Transit
ADFinput: Select Model → Main Options.
Select 'Geometry Optimization', 'Transition State Search', 'IRC', or 'Linear Transit' in the 'Preset' menu.
ADFmovie: follow the steps in the geometry .
ADFUsersGuide: geometry optimization [1],
TS [1,2],
IRC [1],
LT [1].
Optimizations in Cartesian, internal, and delocalized coordinates
ADFinput: Select Model → Coordinates'.
Select 'Cartesian', 'Internal', or 'Delocalized' from the 'Use ... coordinates' menu.
ADFUsersGuide: coordinates [1].
Frequencies
See section on vibrational spectroscopy.
Constraints
ADFinput: Select Model → Coordinates.
To freeze a coordinate: check the corresponding box in the list of atoms.
ADFinput: Select Model → Geometry Constraints and Scan.
To freeze distance, angle or dihedral: select 2, 3, or 4 atoms with the mouse and add constraint.
ADFUsersGuide: constraints [1,2,3].
