Example: Zeeman g-tensor

Download TiF3g.run

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