Manual for AIMAll (Version 14.11.23)

This tutorial show a few of the different ways to display some atomic properties with AIMStudio.

1. Open the cyclopropanone.sumviz file generated in Tutorial 1.
    
2. Show the atomic charge (q) values by checking the "Atoms->Properties->Common->q(A)" menu item.  Note that the Legend in the upper right corner of the window indicates which atomic property is being shown and, if possible, compares the sum of atomic properties to the independently determined or read molecular value.  Verify that the sum of atomic charges is sufficiently close to the molecular charge of zero.



3. Show the atomic Lagrangian (L) values by checking the "Atoms->Properties->Common->L(A)" menu item.  Verify that they are all near zero and look at the Legend to verify that the sum of the L(A) values is near zero.



4. Show the atomic "K_Scaled" values by checking the "Atoms->Properties->Common->K_Scaled(A)" menu item.  K_Scaled(A) = K(A) * E(Mol) / K(Mol).  Verify that the sum of K_Scaled(A) values is sufficiently close to the total molecular energy E(Mol).



5. Show the atomic q(A) values again, but this time only for symmetrically unique atoms.  This can be done by checking the menu item "Atoms->Properties->Mode->Selected Atoms" and then clicking on one of each symmetrically unique atom, e.g., C1, H3, C7 and O8.



6. Place the q(A) value for just atom H3 to the right of the nuclear sphere by right-clicking on the H3 nuclear sphere and then selecting the context menu item "Text Placement for Atom H3->Property->Right"





7. Use the "Atoms->Properties->Text->Font" and "Atoms->Properties->Text->Font Color" menu items to change the font type, size and color of the atom property text to Arial, Bold, 12 and light yellow.



8. Check the menu item "Atoms->Properties->Mode->Atoms Near Mouse Pointer".  .In this mode, atom properties will be shown in the window only for atoms whose nuclear sphere is within a small distance from the mouse pointer.  Move the mouse pointer from nuclear sphere to nuclear sphere (without the mouse button pressed) to see the atomic property one atom at a time.