#! /bin/sh
# 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 Basis key block
# to NONE.
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
C -0.638348981 0.000000000 0.424302756
C 0.638348981 0.000000000 -0.424302756
H -0.638348981 0.889974570 1.053624029
H -0.638348981 -0.889974570 1.053624029
H 0.638348981 0.889974570 -1.053624029
H 0.638348981 -0.889974570 -1.053624029
End
Lattice
2.553395923 0.000000000 0.000000000
end
End
Engine Band
NMR
Enabled True
nmratom 1
ms0 1.
end
XC
GGA Always Becke Perdew
end
Dependency
Basis 1e-10
End
Kspace
Symmetric KInteg=3
End
Integration
Accint 5
End
Relativity Level=None
Basis
Type TZ2P
Core NONE
End
EndEngine
eor