Tangential to Peter's email, a comment. When you do an open core treatment,
you are a-priori deciding what the valence of the Ce is, and that the 4f
electrons are not relevant. These may or may not be valid assumptions. For
certain I think this is not valid for all Lanthanides, e.g.
You have to understand the meaning of the input in case.inc:
> 15 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
as the comment says, the "15" is the number of orbitals listed below. As
your input files has only 14 lines, you must have increased this already.
So what is missing
Hi All,
I follow the the instruction "open core" treatment of 4(5)f electrons. I have
to shift the energy for Ce 4f by 0.8, so I changed the first line, but I don't
know which else lines modified/remove and why?
15 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2
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