How do I create new Slater type pseudo orbitals

Select the orbital type you like to create

Beneath the Orbitals listbox you see the Create Orbital push button where you can select the orbital type for which you like to create the next pseudo orbital.

Do you want to change the default "Alpha" value?

For creating a new pseudo orbital XA chooses the smallest Alpha value stored in the atomic data file. If you like to use a new value, just select the input box beneath Alpha and type in the value. Please remember always to change the alpha value first before you start the calculation. Otherwise changes will not be recognised.

Select "Create Orbital" in the "Edit" menu

You can select Create Orbital by using the mouse and clicking on Edit or by pressing Alt together with the c key. Shortly afterwards a window will pop up and show you the new constant values of your new pseudo orbital.

By clicking on Add or Drop you can decide wether you like to include the new data or start the calculation again. In the last case, please start at the beginning of these guidelines again.

When the data is added the window vanishes again and you will see the new orbital in your Orbital listbox. Pseudo orbitals are marked with an asterisk * to distinguish them from the original orbitals.

How can I verify the new pseudo orbital data?

Please read section "How can I check my atomic data files" to do verification tests with your new pseudo orbital.

I am not satisfied. How can I change an existing pseudo orbital?

The graph does not look like you expected. You want to try a new calculation with a new Alpha value? Just select the desired orbital name and change the alpha value in the Alpha input box. Then click on Update Orbital in the Edit menu or press Alt together with u. The old pseudo orbital will automatically be deleted after you click on Add in the new result window.

How do I delete pseudo orbitals again?

Only the last pseudo orbital for each orbital type can be deleted by selecting the orbital in the Orbitals listbox and using Delete Orbital in the Edit menu.