Ability to control number and orientation of unpaired spins on individual atoms?

Click here for full thread

Forum Vet

2:15:05 PM PDT - Mon, Jun 12th 2017
Have a look at this example for O3 that makes use of the fragment guess option http://nwchemgit.github.io/images/O3_af.nw For more details http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#Superpositi... http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#ODFT_...