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

The input fields use a color coding to warn you they have been modified:

  • No special color: the field has its original default value.
  • Yellow: the field has been changed by the user (only).
  • Green: the field has been changed by the preset (only).
  • Red: the field has been changed by the preset, and next by the user.

The pull-down menus in the panel bar use a similar color-coding to point you to fields that have been changed:

  • No special color: all fields in the panel have their original default value.
  • Yellow: some fields have been changed by the user.
  • Green: some fields has been changed by the preset.
  • Red: some fields has been changed by the preset, and some (possibly also) by the user.

Make your own presets

It is very easy to make your own presets, collecting all or a few default values for the typical jobs you like to perform.

When the SCM_TPLDIR environment variable has been set, ADFinput will look for user-defined presets (when starting up) in the directory $SCM_TPLDIR. If not set, ADFinput will look for user-defined presets saved in your home directory (in the $HOME/.scmgui/Tpl directory). Thus you only need to set SCM_TPLDIR if you want to save your presets in some other location, for example to share them with others.

Next, in ADFinput:

  • select the preset to start with (or None if you wish to start with an empty preset)
  • edit all the fields as you would like them to be stored in a preset.
  • select ‘Save as preset...’ from the Preset menu, or ‘Save as full preset...’
  • specify a name
  • click on Save

If you now check your Preset menu you will find a new entry.

The name of the preset is the file name you have chosen, but without the .tpl extension.

The difference between a Full Preset and a ‘normal’ Preset is that a Full Preset will save all input options, and a ‘normal’ preset will save only the yellow or green fields (options that have been changed by the user or by the active template).

If you wish to store only fields that you have changed yourself in the preset, make sure you start with the None preset.

If you save a preset with name Defaults, it will always be loaded before any other preset. Thus you can change the defaults as you like.

If you save a preset with exactly the same name as one of the default presets, it will effectively replace that preset.

The default values that are shown when you start ADFinput are generated as follows:

  • Use the Defaults preset supplied by SCM
  • Use the Defaults preset that the user has defined, if any
  • Use the ‘Single Point’ preset

Some presets are only available for specific methods. For example, the Fragment Analysis preset is only available for ADF. You can get this behavior for your own presets by pre-pending the name of your preset by the name of the method for which it should be available. For example “ADF_My_Defaults”, or “BAND_My_band_Defaults”.

To delete your own preset(s), use the ‘Delete Preset’ command from the Preset menu.

Input options remarks

Empty fields

Some input fields do not have a value from the default Preset. In those cases ADFinput does not specify the value, but leaves the value to be determined by the ADF program.

You can use the ‘Explicit Defaults’ preset to see the typical values. However, depending on details of your calculation the actual default used by ADF may be different.

Spin and Occupation

The spin and occupation panel allows you to specify the occupations of the orbitals per symmetry. In case of an unrestricted calculation you can also specify the occupations per spin type.

To show the available symmetries, ADFinput needs the result of an ADF calculation. If a previous calculation is available (without specifying the occupations), it will use the information from that calculation to generate the proper options in this panel. If such results are not available, ADFinput will suggest to run a short guess calculation: a preliminary run with an inaccurate grid, only a few SCF cycles and stopping immediately after the SCF. Hopefully this guess calculation will allow you to generate sensible occupation.

The energy levels of the guess calculation (or previous calculation if available) will be shown using ADFlevels. Be aware that it is the result of the guess calculation, and not your proper results!

User Input

You can use the User Input field to specify any kind of text. The text will be put without any change at the beginning of the ADF input. This way, you may access some keys that are not (yet) available in ADFinput.

Alternatively, and more flexible, you can obviously edit the .run file after saving it with ADFinput.