Example: ESR, X2C and RA-X2C: PdH

Download PdH_ESR_X2C.run

This example calculates the ESR A-tensor and g-tensor of PdH, using the X2C and RA-X2C relativistic methods. Four calculations are performed:

  • Scalar relativistic X2C open shell spin-restricted
  • Scalar relativistic RA-X2C open shell spin-restricted
  • Spin-Orbit relativistic X2C spin-unrestricted collinear
  • Spin-Orbit relativistic RA-X2C spin-unrestricted collinear

The inputs for X2C are shown. If one replaces X2C in RA-X2C then the calculation will use RA-X2C instead of X2C. The spin-orbit coupled spin-unrestricted calculation is performed using the collinear approximation, symmetry NOSYM is required in that case. A finite nucleaus is used, which will be important for the calculated A-tensor, especially for heavy nuclei.

$ADFBIN/adf << eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
Type QZ4P
Core None
End
esr
end
nuclearmodel gaussian
unrestricted
charge 0 1
relativistic scalar X2C
end input
eor
rm TAPE21 logfile

$ADFBIN/adf << eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
Type QZ4P
Core None
End
esr
end
nuclearmodel gaussian
unrestricted
symmetry nosym
collinear
relativistic spinorbit X2C
end input
eor
rm TAPE21 logfile