Example: Hyperfine A-tensor¶
Example for an ESR A-tensor calculation.
Be aware that the calculation must be spin unrestricted and the ATENSOR keyword must be present, too.
$ADFBIN/band << eor
DefaultsConvention 2014
Title TiF3
Units
Length Angstrom
End
Define
a = 25
RTIF = 1.78
RY = RTIF*SQRT(3)/2
End
Unrestricted
EFG
End
ATensor
End
Atoms
Ti 0.0 0.0 0.0
F RTIF 0.0 0.0
F -RTIF/2 RY 0.0
F -RTIF/2 -RY 0.0
end
BasisDefaults
BasisType TZP
Core None
End
END INPUT
eor