# Example: NMR Spin-spin coupling constants, hybrid PBE0: HF¶

Download CPL_HF_hybrid.run

#!/bin/sh

# A calculation of NMR nuclear spin-spin coupling constants (NSCCs) for the
# hybrid PBE0.

# The hybrid PBE0 is chosen as exchange-correlation potential in the ADF
# calculation. The key 'usespcode' is required for consistency reasons of the
# PBE0 implementation in ADF and the kernel that is used in the 'CPL' program,
# that calculates NMR spin-spin coupling constants. Symmetry should be NOSYM.
# The basis sets used are specially optimized all-electron basis sets for NMR
# spin-spin coupling calculations (in the directory
# $AMSHOME/atomicdata/ZORA/jcpl), which have extra tight functions, compared to # a default ADF basis set. The integration accuracy is extra high (Quality # VeryGood).$AMSBIN/ams <<eor
System
atoms
F 0.0000 0.0000 0.0000
H 0.0000 0.0000 0.9170
end
end

basis
core None
type ZORA/jcpl
end
beckegrid
quality verygood
end
scf
converge 1e-8 1e-7
end
symmetry nosym
usespcode
xc
hybrid PBE0
end
EndEngine
eor

# The first call to cpl is as follows.
# The key 'gga' is included to use the first-order GGA potential instead of the
# first-order VWN potential. The Hartree-Fock part of the kernel is included
# automatically if a hybrid potential is used in the ADF calculation.

$AMSBIN/cpl <<eor adffile ams.results/adf.rkf gga nmrcoupling dso pso scf converge=1e-6 iterations=20 nuclei 1 2 End eor # The second CPL run also includes the spin-dipole (SD) term, through the SD # subkey, which is much more time-consuming.$AMSBIN/cpl <<eor