Example: NMR¶
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
eor