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

Task SinglePoint

Engine ADF
  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
   adffile ams.results/adf.rkf
   gga
   nmrcoupling
   dso
   pso
   sd
   scf converge=1e-6 iterations=20
      nuclei 1 2
   End
eor