orbital shielding for solids (open shell systems LiMnPO4, high spin)

[arobendo mondal]

Dear all,

I am trying to calculate orbital shielding (shielding NMR shift) for 
LiMnPO4, where Mn has 5 unpaired electrons. 

here is the shielding value I got 

     1Li  Li        -0.098485      -0.068206      -0.024434
 SIGMA from SOFT J
  XX = -7581.9676  XY = -7891.2229  XZ =  5314.4476
  YX = -1705.5939  YY =  8252.7098  YZ =   428.5135
  ZX = **********  ZY =  5497.9095  ZZ =  4582.2937
 SIGMA from LOCAL J
  XX =    40.3775  XY =     0.2923  XZ =     0.2858
  YX =    -0.3938  YY =    43.5479  YZ =    -0.0519
  ZX =    -3.1851  ZY =    -2.0848  ZZ =    39.8730
 SIGMA TOTAL
  XX = -7530.6892  XY = -7890.5318  XZ =  5314.5496
  YX = -1706.3052  YY =  8305.7779  YZ =   428.3072
  ZX = **********  ZY =  5495.8018  ZZ =  4630.7915
  ISOTROPY =    1801.9601  ANISOTROPY =   14788.8988


It seems to me SIGMA from Local J is okay, but from soft J contribution has 
some problem. My calculations works very well with close shell systems but 
not with open shell systems. 

Any recommendation to get rid of the error ?

Many regards
Arobendo 
 

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