Manual for AIMAll (Version 14.11.23)

This tutorial shows a few more ways to display atomic properties, particularly diatomic atomic properties such as delocalization indices (DIs).

1. In AIMStudio, select the "Run->AIMQB&quit; menu item to launch an AIMQB Dialog.



2. In the AIMQB Dialog, Browse to the folder C:\AIMAll\test\cyclopropene and select the file cyclopropene.wfx and then click the "Open" button to start an AIMAll numerical analysis of cyclopropene.wfx



3. Wait a few minutes, until the console window closes and the cyclopropene.sum and cyclopropene.sumviz files are produced.



4. Select the "File->Open in New Window" menu item and open the file cyclopropene.sumviz







5. Check the "Atoms->Properties->Common->L(A)" menu item to show the atomic Lagrangian values for each of the atoms.





Note that the L(A) values are all quite small magnitude, as is their sum, thus indicating that the atomic integration results are all good.

6. Check the "Atoms->Properties->Populations, Pairs and Localization->DI(A,B)" menu item to show the delocalization indices for each pair of bonded atoms.  Also, check the menu item "Atoms->Properties->Text-Placement->Bottom" so that the DI(A,B) value is shown below the BCP sphere associated with each bonded atom pair.







Note that the delocalization index for the C1|C2 bonded atom pair, DI(C1,C2) is about 2 while the DI(A,B) value for the other bonded atom pairs is about 1.  This correlates with the notion that the C1|C2 bond is a double bond while the other bonds are single bonds.

7. A delocalization index can be calculated between any pair of atoms, not just bonded atom pairs.  Check the menu item "Atoms->Properties->Atom B ()..." and select atom C1 in the "Atom B" dialog.  This will result in DI(A,C1) values being shown for all atoms A in the molecule.







Note that the DI(A,C1) values are much smaller for atoms A = H4, H5 or H7 since these atoms are not bonded to atom C1.

8. Right-click on atom H4 and check the menu item "Text Placement for Atom H4->Property->Right" to show the DI(H4,C1) property to the right of the H4 nuclear sphere, for clarity.  Do the same for atom H5.