Zeeman g-tensor

Sample directory: band/TiF3g/

Sample calculation for an ESR g-tensor calculation. This makes only sense for a relativistic spin orbit calculation.

$ADFBIN/band << eor
Title tif3

comment 
  1d structure
end 

Kspace 1
Accuracy 5.0 

Relativistic ZORA SPIN

esr 
end 

Units 
  Length Angstrom 
End 

Define 
   a = 25
   RTIF = 1.78
   RY  = RTIF*SQRT(3)/2
End 

Lattice  
  a    
End 

Atoms Ti
  0.0 0.0 0.0 
end 

Atoms F
     0   RTIF   0
    -RY -RTIF/2 0
     RY -RTIF/2 0
end 

AtomType Ti
DIRAC Ti
 7  0
VALENCE
1S
2S
2P
3S
3P
4S
3D  2
SubEnd
BASISFUNCTIONS
  1S    26.300000
  2S     5.600000
  2P    12.000000
  3S     4.650000
  3P     2.450000
  3D     4.950000
  3D     1.040000
  4S     1.650000
  4P     1.200000
SubEnd
FITFUNCTIONS
  1S    52.600000
  2S    58.320000
  2S    39.240000
  3S    38.750000
  3S    27.730000
  4S    26.240000
  4S    19.530000
  4S    14.540000
  5S    13.490000
  5S    10.330000
  5S     7.910000
  6S     7.260000
  6S     5.680000
  6S     4.450000
  6S     3.480000
  7S     3.170000
  7S     2.530000
  7S     2.010000
  7S     1.600000
  2P    38.300000
  3P    25.820000
  4P    17.610000
  5P    12.200000
  5P     7.070000
  6P     4.970000
  6P     3.010000
  7P     2.150000
  3D    28.600000
  4D    19.530000
  5D    13.550000
  5D     7.860000
  6D     5.540000
  6D     3.360000
  7D     2.400000
  4F    13.900000
  5F     7.920000
  5F     3.800000
  6F     2.240000
  5G     8.400000
  5G     4.390000
  5G     2.290000
SubEnd
End

AtomType F
DIRAC F
 3  0
VALENCE
1S
2S
2P  5
SubEnd
BASISFUNCTIONS
  1S    10.880000
  2S     3.220000
  2P     3.520000
SubEnd
FITFUNCTIONS
  1S    21.760000
  2S    24.390000
  2S    16.560000
  2S    11.240000
  2S     7.630000
  3S     7.600000
  3S     5.480000
  3S     3.950000
  3S     2.850000
  3S     2.050000
  3S     1.480000
  2P    14.400000
  2P     7.530000
  3P     5.900000
  3P     3.420000
  3P     1.980000
  3D     9.700000
  3D     6.160000
  3D     3.910000
  3D     2.480000
  4F     6.500000
  4F     3.750000
  5G     4.500000
SubEnd
End

END INPUT
eor