fractional CHARGE
Xiaoming Wang
wxia... at gmail.com
Wed Jan 3 14:08:55 UTC 2018
Hi,
It seems that the parameter CHARGE only accepts integer values. Now, I'd
like to calculate the energy of a periodic system as a function of
factional charge. For self-interaction free functionals, the total energy
curve between two integer charge states should be linear. I want to confirm
this for my case. So is there a way to calculate fractional charged systems?
Best,
Xiaoming
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