Manual for AIMAll (Version 14.11.23)

This tutorial shows some ways to generate and display IsoSurfaces using AIMStudio.

1. Launch AIMStudio and (to show that it can be done) move the AIM Object toolbar to run down the left side of the main window instead of along the top.



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



3. Select the menu item "IsoSurfaces->New 3D Grid" to launch a "New 3D Grid" dialog.





4. In the "New 3D Grid" dialog, select the "Browse" button to launch a file open dialog and select the file C:\AIMAll\test\cyclopropanone\cyclopropanone.wfn.  Also, change the grid Resolution from 0.15 to 0.1 atomic units.



5. Click the "OK" button in the "New 3D Grid" dialog to begin the AIMExt calculation of the electron density 3D grid.  A console window for AIMExt will appear for several seconds.  Wait until the console window closes.



6. In AIMStudio, select the menu item "File->Open in Current Window" to launch a File Open dialog and open the file C:\AIMAll\test\cyclopropanone\cyclopropanon_rho.g3dviz





7. In the "IsoSurface Options" dialog, check the "Calculate Exact Normals" box and select C:\AIMAll\test\cyclopropanone\cyclopropanone.wfn as the "Parent Wavefunction File".  Then click "OK" to begin the calculation of the 0.001 a.u. electron density IsoSurface.



8. While the IsoSurface is being generated, several progress dialogs will appear before the IsoSurface shows up in the window.









9. Change the style of the IsoSurface from opaque solid to dotted by checking the "IsoSurfaces->Positive->Fill Style->Small Points" menu item.





10. Change the style of the IsoSurface to transparent solid by checking the "IsoSurfaces->Positive->Fill Style->Solid Fill" menu item again and then selecting "IsoSurfaces->Positive->Fill Color...".  In the "Positive IsoSurface Fill Color" dialog, change the "Alpha channel" value from 255 to 100.





11. Hide the Rho IsoSurface by unchecking the "IsoSurfaces->IsoSurfaces to Show->1. Rho (0.001)" menu item.





12. Select the menu item "IsoSurfaces->New 3D Grid" to launch a "New 3D Grid" dialog.  In the dialog, select C:\AIMAll\test\cyclopropanone\cyclopropanone.wfn for the "Wavefunction File" and select the "DelSqRho, The Laplacian of the Electron Density" function and change the Resolution from 0.15 to 0.1.



13. Click the "OK" button in the "New 3D Grid" dialog to begin the AIMExt calculation of the DelSqRho 3D grid.  A console window for AIMExt will appear for several seconds.  Wait until the console window closes.



14. In AIMStudio, select the menu item "File->Open in Current Window" to launch a File Open dialog and open the file C:\AIMAll\test\cyclopropanone\cyclopropanon_delsqrho.g3dviz



15. In the "IsoSurface Options" dialog, check the "Calculate Exact Normals" box and select C:\AIMAll\test\cyclopropanone\cyclopropanone.wfn as the "Parent Wavefunction File".  Then click "OK" to begin the calculation of the 0 a.u. DelSqRho IsoSurface.



16. While the IsoSurface is being generated, several progress dialogs will appear before the DelSqRho IsoSurface shows up in the window.









17. Use the "IsoSurfaces->Positive->Fill Style" and "IsoSurface->Positive->Fill Color..." menu items to show different views of the IsoSurface.