Example: Hyperfine A-tensor¶
#!/bin/sh
# Example for an ESR A-tensor calculation.
# Be aware that the calculation must be spin unrestricted and the ATENSOR
# keyword must be present, too.
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Ti 0.0 0.0 0.0
F 1.78 0.0 0.0
F -0.89 1.541525218736 0.0
F -0.89 -1.541525218736 0.0
end
End
Engine Band
Title TiF3
Unrestricted True
EFG
Enabled True
End
ATensor
Enabled True
End
Basis
Type TZP
Core None
End
EndEngine
eor