Example: Zeeman g-tensor¶
Sample calculation for an ESR g-tensor calculation. This makes only sense for a relativistic spin orbit calculation.
$ADFBIN/band << eor
DefaultsConvention 2014
Title TiF3
Relativistic ZORA SPIN
esr
end
Units
Length Angstrom
End
Define
RTIF = 1.78
RY = RTIF*SQRT(3)/2
End
Atoms
Ti 0.0 0.0 0.0
F 0.0 RTIF 0.0
F -RY -RTIF/2 0.0
F RY -RTIF/2 0.0
end
BasisDefaults
BasisType DZ
Core None
End
END INPUT
eor