Example: NMR with B3LYP: PF3¶
This example shows how to do hybrid calculation of NMR chemical shifts.
One needs of course a hybrid functional in the XC block key in ADF. One should also use SAVE TAPE10, such that it is an input file in the nmr module.
$ADFBIN/adf << eor title PF3-NMR-B3LYP basis type DZP core None end Define RPF = 1.641314 AXPF = 119.702107 End Atoms P 0.00000000 0.00000000 1.00000000 F -0.71283358 1.23466398 1.81325568 F -0.71283358 -1.23466398 1.81325568 F 1.42566716 0.00000000 1.81325568 End NumericalQuality Good noprint sfo xc hybrid B3LYP end save TAPE10 end input eor rm logfile $ADFBIN/nmr << eor NMR Out TENS Nuc 1 2 SCF 1.d-4 End eor
Next the same calculation is performed with the scalar relativistic ZORA Hamiltonian. In that case one should include in the ADF calculation.
RELATIVISTIC SCALAR ZORA
In the last example spin-orbit coupling is included. Symmetry should be NOSYM.
symmetry nosym RELATIVISTIC SPINORBIT ZORA
In the input for the nmr module one can add the key ZSOAO2007 to approximate the effect of spin on the nucleus in the spin-orbit coupled calculations.