Manual for AIMAll (Version 14.11.23)

This tutorial shows the interatomic surfaces of the C7 atom of the cyclopropanone molecule used in Tutorial 1.  Note that while interatomic surfaces of just one atom (C7) are shown in this tutorial, it is possible to show interatomic surfaces for multiple atoms in the same window.

1. Open the cyclopropanone.sumviz file generated in Tutorial 1.



2. • In AIMStudio, open an AIMQB dialog by selecting the "Run->AIMQB" menu item.
   • In the AIMQB dialog, Browse to the folder C:\AIMAll\test\cyclopropanone and select the cyclopropanone.wfn file.
   • In the AIMQB dialog, check the "Write Interatomic Surfaces" box.
   • In the AIMQB dialog, select "Connectivity and Integration of Listed Atoms" from the "Atoms to Calculate" combobox.
   • In the AIMQB dialog, enter the number 7 in the "List Atoms, by Numbers" edit field.
   • In the AIMQB dialog, select "Open" to start the calculation.



3. Wait for a few seconds until the calculation is finished and the AIMQB console window closes.
    
4. In AIMStudio, select the "File->Open in Current Window" menu item and open the cyclopropanone_atomicfiles/c7.iasviz file generated in the previous step.





5. Try out the various options on the "IASs" menu to obtain views such as the following.  Note that all menu items in AIMStudio, including the IAS ones, are described on the status bar at the bottom of the main AIMStudio window.