Example: NMR

Download PE-NMR.run

With the NMR key block you can specify for which atom you want the shielding tensor.

Be aware that the NMR option is not implemented for the frozen core approximation, hence one must set option core of the BasisDefaults key block to NONE.

$ADFBIN/band << eor
DefaultsConvention pre2014

TITLE PE

NMR
   nmratom=1
   ms0=1.
end

Units
   Length Angstrom
   Angle  Degree
end

xc
   GGA Always Becke Perdew
end

DEPENDENCY BASIS 1e-10

KSPACE 3
Accuracy 5

define
   aCCC = 112.777
   aHCH = 109.47
   alf2 = aCCC/2
   bet  = aHCH/2.
   rcc=1.533
   rch=1.09
   z3 = rch*cos(bet)
   y3 = rch*sin(bet)
   T = 2*rcc*sin(alf2)
   C2x =  rcc*sin(alf2)
   C2z = -rcc*cos(alf2)
end

Lattice
   T          0.        0.
end

Atoms
   C   0.         0.        0.
   C   C2x        0.        C2z
   H   0.          y3       z3
   H   0.         -y3       z3
   H   C2x         y3       C2z-z3
   H   C2x        -y3       C2z-z3
end

BasisDefaults
   BasisType TZ2P
   Core NONE
End

END INPUT
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