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Is it possible to control orbital occupancy?
Date: 2018/02/11 16:39
Name: Pang   <pangrui@zzu.edu.cn>

Dear all
It is known that for some d electrons and f electrons, there can be multiplet probkems, namely, a system have two different d occupancies with quite close energies. So is it possible to set the orbital occupancy in the initial step of the SCF? or is it possible to constrain the occupancy in the SCF step? If I want to add this function, which part of code is necessary to read?
Thanks
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