Example: Zeeman g-tensor¶
#!/bin/sh
# 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)!
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Ti 0.0 0.0 0.0
F 0.0 1.78 0.0
F -1.541525218736 -0.89 0.0
F 1.541525218736 -0.89 0.0
end
End
Engine Band
Title TiF3
Relativity
Level Spin-Orbit
End
ESR
Enabled True
end
Basis
Type DZ
Core None
End
EndEngine
eor