To draw in your structure, click the ADD button.
- Right click in the drawing area to place an atom
- Right click and drag to place the next, and so on.
- Click the MINIMIZE button to prettify the structure; it has no impact on the calculations.
The program assumes a 2p orbital on every atom, so double bonds are automatically there.
To place a heteroatom, click the CHANGE button and right click the atom to be changed.
- A periodic table pops up
- Select your element and click OK
Then click Show Orbitals to redo the calculation. Click the Up and Down buttons to move the display among the orbitals.
The Show Data Table button will provide a table of coefficients, orbital energies in units of b, and electron densities.