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.