[Wien] Ce 4f open cores

Arena Konta wien2kuser at yandex.com
Fri Mar 9 07:34:24 CET 2018


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


More information about the Wien mailing list