Example: ESR, X2C and RA-X2C: PdH¶
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