Example: NMR with B3LYP: PF3¶
#!/bin/sh
# 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.
# 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.
# In the last example spin-orbit coupling is included. Symmetry should be NOSYM.
$ADFBIN/adf <<eor
title PF3-NMR-B3LYP
basis
type DZP
core None
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
noprint sfo
xc
hybrid B3LYP
end
RIHartreeFock
FitSetQuality Normal
End
NumericalQuality Good
save TAPE10
eor
rm logfile
$ADFBIN/nmr <<eor
NMR
U1K BEST
Out TENS
Nuc 1 2
SCF 1.0e-4
End
eor
mv TAPE21 PF3_1.t21
rm TAPE15 TAPE10
rm logfile
$ADFBIN/adf <<eor
title PF3-NMR-B3LYP ZORA SCALAR
basis
type DZP
core None
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
noprint sfo
xc
hybrid B3LYP
end
RIHartreeFock
FitSetQuality Normal
End
RELATIVISTIC SCALAR ZORA
NumericalQuality Good
save TAPE10
eor
rm logfile
$ADFBIN/nmr <<eor
NMR
U1K BEST
Out TENS
Nuc 1 2
SCF 1.0e-4
End
eor
mv TAPE21 PF3_2.t21
rm TAPE15 TAPE10
rm logfile
$ADFBIN/adf <<eor
title PF3-NMR-B3LYP ZORA SPINORBIT
basis
type DZP
core None
end
Atoms Z-mat
1 Xx 0 0 0
2 P 1 0 0 1.0
3 F 2 1 0 1.641314 119.702107
4 F 2 1 3 1.641314 119.702107 120.
5 F 2 1 3 1.641314 119.702107 -120.
End
symmetry nosym
noprint sfo
xc
hybrid B3LYP
end
RIHartreeFock
FitSetQuality Normal
End
RELATIVISTIC SPINORBIT ZORA
NumericalQuality Good
save TAPE10
eor
rm logfile
cp TAPE21 t21
cp TAPE10 t10
$ADFBIN/nmr <<eor
NMR
USE SO1C
U1K BEST
Out TENS
Nuc 1 2
SCF 1.0e-4
End
eor
rm TAPE10 TAPE21 TAPE15 logfile
cp t21 TAPE21
cp t10 TAPE10
$ADFBIN/nmr <<eor
NMR
U1K BEST
Out TENS
Nuc 1 2
SCF 1.0e-4
End
eor