Create Orbital

1. Choose option S with the Create Orbital push button.

   Result
   If you click on the Create Orbital push button, you will see an option menu which shows the orbital symbols, for which pseudo orbitals can be created. In the case of ALUMINIUM_13 these are S and P. The current setting is always shown on the push button itself.

2. Enter 0.5 into the Alpha input field.

   Result
   If you enter an Alpha value, then this value is used for the calculation of the new pseudo orbital. If the Alpha input field is empty, then the smallest of all Alpha values which are stored in the atom data file is chosen by the program.

   

3. Select the menu Edit and then the item Create Orbital. (Alternatively, you can hold down Alt and press c.)

   Result
   The Create Orbital window will pop up. You can look at the calculated Constants values by scrolling with the right scroll bar.

4. Click on Add in the Create Orbital window.

   Result
   The new pseudo orbital (marked with *) will be added to the Orbitals listbox. Additionaly the drawing area will be cleared to prevent inconsistencies because of the now changed internal atom data structure.

5. Select the orbital name 4S* in the Orbitals listbox.
   
6. Clear the Alpha text input field by selecting it and pressing the Backspace key.
   
7. Select the menu Edit and then the item Update Orbital. (Alternatively, you can hold down the Alt key and press u.)

   Result
   A new Create Orbital window pops up, now with the default Alpha value, which is also displayed in the Alpha input field. Again, you can examine the Constants listbox by scrolling with the scroll bars.

8. Select Drop in the Create Orbital window.

   Result
   The Create Orbitals windows disappears and the data of the 4S* has not been changed.

   

9. Click on the orbital names 3S and 4S* in the Orbitals listbox.
   
10. Select menu View and then item Integral. (Alternatively, you can hold down Alt and press i.)

    Result
    To verify the correctness of the data of the pseudo orbital the integral of 4S* and an orthogonal orbital like 3S has to be 0.0. You can see this result in the just popped up Integral window.

11. Click on OK in the Integral window.

    Result
    The Integral window disappears.

12. In the next link you will read what R-Value input field is used for.