# Example: NMR with B3LYP: PF3¶

Download NMR_B3LYP.run

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.