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 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
3, 2,4 ( N,KAPPA,OCCUP)
3,-3,6 ( N,KAPPA,OCCUP)
4,-1,2 ( N,KAPPA,OCCUP)
4, 1,2 ( N,KAPPA,OCCUP)
4,-2,4 ( N,KAPPA,OCCUP)
4, 2,4 ( N,KAPPA,OCCUP)
4,-3,6 ( N,KAPPA,OCCUP)
0
Thank you in advance
Arena, Moscow
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