Manual for AIMAll (Version 14.11.23)

In this tutorial, we will do a basic QTAIM computational analysis and introductory visual QTAIM analysis of cyclopropanone.wfn

1. Launch AIMStudio from the desktop or quicklaunch area.



2. Select the "Run->AIMQB" menu item to launch an AIMQB Dialog.



3. In the AIMQB Dialog, click the "Browse" button, navigate to the folder C:\AIMAll\test\cylcopropanone (on Mac OS X or Linux the directory would be, for example, ~/AIMAll/test/cyclopropanone) and select the cyclopropanone.wfn file.
4. In the AIMQB dialog, click the "OK" button to start an AIMAll numerical analysis of cyclopropanone.wfn



5. Wait a minute or two until the AIMQB log window says "Job Completed" then close the log window.



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







7. Practice manipulating the molecule position and orientation in the window.
• Rotate the molecule about the screen Y-axis by moving the mouse cursor left and right in the window with the left mouse button held down.
• Rotate the molecule about the screen Y-axis by using the left and right arrow keyboard keys.
• Rotate the molecule about the screen X-axis by moving the mouse cursor back and forth in the window with the left mouse button held down.
• Rotate the molecule about the screen X-axis by using the up and down arrow keyboard keys.
• Rotate the molecule about the screen Z-axis by moving the mouse cursor left and right in the window with the right mouse button held down.
• Rotate the molecule about the screen Z-axis by using the Page Up and Page Down keyboard keys.
• Zoom the molecule in and out by using the mouse scroll wheel or the touch pad or magic mouse scrolling mechanism.
• Zoom the molecule in and out using F5 and F6 keyboard keys.
• Move the molecule along the screen X-axis by moving the mouse cursor left and right in the window with the middle mouse button (or scroll wheel) held down.
• Move the molecule along the screen X-axis by moving the mouse cursor left and right in the window with the left mouse button held down and the Shift key pressed.
• Move the molecule along the screen X-axis by using the left and right arrow keyboard keys with the Shift key pressed.
• Move the molecule along the screen Y-axis by moving the mouse cursor up and down in the window with the middle mouse button (or scroll wheel) held down.
• Move the molecule along the screen Y-axis by moving the mouse cursor up and down in the window with the left mouse button held down and the Shift key pressed.
• Move the molecule along the screen Y-axis by using the up and down arrow keyboard keys with the Shift key pressed.



8. Show the atomic charges q(A) in the window by checking the menu item "Atoms->Properties->Common->q(A)".





9. Place the atom property text below the nuclear spheres (instead of to the right) by checking the "Atoms->Properties->Text->Placement->Bottom" menu item.





10. Save a picture file (named cyclopropanone.png) of the window interior by selecting the "File->Save Picture" menu item.







11. Show the interactive "Atoms Table" for cyclopropanone.sumviz by selecting "Atoms->Table".  In the Atoms Table, click on the atomic charges header "q(A)" to sort the atoms in ascending order by atomic charge value.  Select a cell in the last Atom row (C7) and note that the C7 atom's nuclear sphere is highlighted in the 3D window.









12. Look at the full results of the cyclopropanone.wfn analysis in the text result file named cyclopropanone.sum (corresponding to the visualization result file cyclopropanone.sumviz) by selecting the menu item "File->Open in Text Viewer".  Right-click in the text viewer window to popup a menu.  Select the "Find..." menu item to show a "Find Text" dialog.