Example: NMR¶
With the NMR
keyblock you can specify for which atom you want the shielding tensor.
The NMR option is not implemented with the frozen core approximation, hence we set core 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.
C2x 0. C2z
end
Atoms H
0. y3 z3
0. -y3 z3
C2x y3 C2z-z3
C2x -y3 C2z-z3
end
BasisDefaults
BasisType TZ2P
Core NONE
End
end input
eor