[Wien] hyperfine parameters

[刘敏]

 Dear all Wien2k users
 I want to investigate the hyperfine parameters, such as isomer shift (IS), magenetic hyperfine fields (Bcontact,Borb,Bdip), quadrupole splitting (eQVzz). However, in my result, I only find the quantities of EFG and HFF in case.scfm. I also need Borb, Bdip quantities, can someone tell me how to find these quantities in my output files? Maybe my calculation process of hyperfine parameters are wrong (  I add the file case.indm, case.inorb and case.indipan to run SCF calculation ), I need someone give me details about how to calculate these hyperfine parameters, thank you very much !


cevo4.indm
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is calculated
 1  1  3      index of 1st atom, number of L's, L1
 
 3   3 (5)          r-index, (l,s)index 


 
cevo4.inorb
 1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.44 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0


cevo4.indipan
160. 0               Rmax (a.u.);  iprint
   0.69446           magnetic moment of 1st atom (:MMI001)
   0.03387           magnetic moment of 2nd atom (:MMI002)
   0.01272           magnetic moment of 3nd atom (:MMI003)
   0.00907           magnetic moment of 4nd atom (:MMI004)
   1077.1            Volume of unit cell (:VOL)
   2                 ndir
   1.  0.  0.        1st direction of magnetic moment 
   0.  0.  1.        2nd direction of magnetic moment


best regard


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