Basis sets for ions with paired/unpaired electrons
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Hello.
If I want to run a calculation with ATOMSPIN 1 for an ion that has no unpaired electrons in its valence orbitals (as defined in its basis set), should I define a new basis set for it ?
For example, I have a basis set for Oxygen 2- that is closed shell, and I'd like to force crystal to see it as O1- from the very beginning.
Should I write a new basis set for it or can I simply just use ATOMSPIN with the same basis set as for O2-?
Thanks a lot!
Chris
