| 9:03:16 AM PDT - Tue, Jun 30th 2015 |
|
Yes, in effect changing the nuclear charge like that would be equivalent to changing the element. I was more pointing out a functionality rather than suggesting a course of action. The constrained DFT approach sounds like it will be better for achieving what you are after. Of course if in the physical system you are trying to simulate the interstitial oxygen atom has a negative charge, then presumably if the level of theory is sufficient, you should be able to run a standard calculation and that interstitial oxygen atom would end up being approximately negatively charged.
Best,
Sean
|