Step 2. Bader analysis and NBOs

Next we set up the calculation to show the required properties and run it:

Set up a Single Point calculation with no frozen cores
Request Bader Atomic Properties (in the Bader Analysis panel)
Request an NBO analysis (in the Orbitals panel)
Request Boys-Foster localized orbitals (again in the Orbitals panel)
Run this setup

When the calculation is done (it should run very fast), we use ADFview to examine the Bader charges and compare them with Mulliken charges:A

Open the results with ADFview
Use the pop-up menu in empty space:
Show the Bader atomic charges (Space Popup → Atom Info → Bader Charges)
Color the atoms by Bader charges (Space Popup → Color Atoms By → Bader Charges)
Show the Mulliken charges (Space Popup → Atom Info → Mulliken Charges)

Next we inspect the NBOs and Boys-Foster localized orbitals. To remove the charge display we close and open ADFview, but you could also have used the popup menu to remove them by hand:

Close ADFview
Open the results again with ADFview 
Add a Double Isosurface
Use the field menu in the new control bar, and observe the labels present with the NBOs and NLMOs
Open NBO number 15 (should be similar to C6-H12)

Obviously, you can also visualize the NLMOs or the Boys-Foster localized orbitals (which are just called Localized Orbitals in the fields menu.

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community