Presets and Defaults

All input options have default values. However, the default values depend on the main task you have chosen, and on further properties you may select to calculate. ADFinput uses presets that are simply a collection of input values to be used together as defaults.

A preset may set all or just a few input options. After you have selected a preset (using the Preset menu on the main panel), fields that are set by the selected preset will be show with a green color.

ADFinput has a couple of templates for typical calculations (like Frequencies, Geometry Optimization, IRC, Single Point, Solvent CRS, Strict, and Transition State Search). You may also define your own templates.

To switch from Task, you should use the Preset menu if available. That way you will not only switch from task, but also set some other input options that are suggested for those tasks.

The Linear Transit preset will select the Geometry Optimization task. Next you will need to use the 'Geometry Constraints and Scan' panel to set up a series of constraint values to define the linear transit. This is a new feature, no need to switch to internal coordinates any more (they even will not work ...).

If you prefer the old style linear transit (with internal coordinates, and adjusting the Z-matrix to contain the coordinates you need and so on), select the 'Old Linear Transit' preset.

Color Code
Make your own presets
Input options remarks
Empty fields
Spin and Occupation
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