示例:Hyperfine A-Tensor

Download TiF3a.run

Sample calculation for an ESR A-tensor calculation. The calculation should be spin unrestricted and have the ATENSOR keyword.

$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