Example: Zeeman g-tensor¶
Example for an ESR g-tensor calculation. More information in the documentation of ESR
Be aware that this calculation must include the spin-orbit, relativistic approximation (Relativistic ZORA Spin
)!
$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