Example: FDE NMR spin-spin coupling: NH3-H2O

Download FDE_CPL_NH3-H2O.run

#! /bin/sh

# This example demonstrates calculation of NMR spin-spin couplings (J coupling)
# in case of frozen density embedding (FDE). It performs single point runs for
# H2O and NH3 with PBE/(ZORA/jcpl basis) (all-electron) and uses these fragments
# in:
# - an FDE embedding calculation calculation in which water in presence of a
#   frozen ammonia is computed (first the electron density / KS orbitals with 
#   ADF then the NMR J couplings with CPL (scalar code branch))
# - a corresponding FDE freeze-thaw calculation followed by calculation of NMR J
#   couplings with CPL scalar, then spin-orbit code branch

# First NH3 with PBE and an all electron TZP basis set. No cpl calculation for
# NH3, thus regular basis is OK. This is not shown. Next H2O with PBE and an all
# electron ZORA/jcpl basis set:

# NH3 PBE/TZP (no cpl calculation for NH3, thus regular basis is OK)

"$ADFBIN/adf" <<eor
 Title NH3 PBE/TZP single point
 ATOMS
  N       -1.39559       -0.02156        0.00004
  H       -1.62981        0.96110       -0.10622
  H       -1.86277       -0.51254       -0.75597
  H       -1.83355       -0.33077        0.86231
 END
 SYMMETRY NOSYM
 BASIS
  Type TZP
  Core None
 END
 XC
  GGA PBE
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
eor

rm logfile
mv TAPE21 t21.ammonia


# H2O PBE/(ZORA/jcpl)


"$ADFBIN/adf" <<eor
 Title H2O PBE/(ZORA/jcpl) single point
 ATOMS
  O        1.56850        0.10589        0.00001
  H        0.60674       -0.03396       -0.00063
  H        1.94052       -0.78000        0.00022
 END
 SYMMETRY NOSYM
 BASIS
  Type ZORA/jcpl
  Core None
 END
 XC
  GGA PBE
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
eor
rm logfile
mv TAPE21 t21.water


# NH3-H2O: FDE calculation of H2O in presence of frozen NH3


"$ADFBIN/adf" <<eor
 Title NH3-H2O PBE/PW91k/(ZORA/jcpl) FDE single point calculation (no freeze-thaw)
 ATOMS
  O        1.56850        0.10589        0.00001    f=frag1
  H        0.60674       -0.03396       -0.00063    f=frag1
  H        1.94052       -0.78000        0.00022    f=frag1
  N       -1.39559       -0.02156        0.00004    f=frag2
  H       -1.62981        0.96110       -0.10622    f=frag2
  H       -1.86277       -0.51254       -0.75597    f=frag2
  H       -1.83355       -0.33077        0.86231    f=frag2
 END
 SYMMETRY NOSYM
 FRAGMENTS
  frag1  t21.water
  frag2  t21.ammonia type=FDE
 END
 XC
  GGA PBE
 END
 NumericalQuality Good
 EXACTDENSITY
 SAVE TAPE10
 EPRINT
 SFO NOEIG NOOVL NOORBPOP
 SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 FDE
  PW91k
 END
eor
rm logfile


# NH3-H2O CPL calculation J(O-H) in water H-bond donor


"$ADFBIN/cpl" <<eor
 GGA
 NMRCoupling
  fc
  dso
  pso 
  AtomPert 1
  AtomResp 2
  scf iterations=15 converge=1.0e-05
 End
eor
rm TAPE21 TAPE10 logfile


# NH3-H2O FDE calculation (1 freeze-thaw cycle)


"$ADFBIN/adf" <<eor
 Title NH3-H2O PBE/PW91k/(ZORA/jcpl) FDE single point calculation (1 freeze-thaw cycle)
 ATOMS
  O        1.56850        0.10589        0.00001    f=frag1
  H        0.60674       -0.03396       -0.00063    f=frag1
  H        1.94052       -0.78000        0.00022    f=frag1
  N       -1.39559       -0.02156        0.00004    f=frag2
  H       -1.62981        0.96110       -0.10622    f=frag2
  H       -1.86277       -0.51254       -0.75597    f=frag2
  H       -1.83355       -0.33077        0.86231    f=frag2
 END
 SYMMETRY NOSYM
 FRAGMENTS
  frag1  t21.water
  frag2  t21.ammonia type=FDE  &
     fdeoptions RELAX
  SubEnd
 END
 XC
  GGA PBE
 END
 NumericalQuality Good
 EXACTDENSITY
 SAVE TAPE10
 EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 FDE
  PW91k
  RELAXCYCLES 1
 END
eor
rm logfile


# NH3-H2O CPL calculation J(O-H) in water H-bond donor
# tests scalar code branch (no sd term)


"$ADFBIN/cpl" <<eor
 GGA
 NMRCoupling
  fc
  dso
  pso 
  AtomPert 1
  AtomResp 2
  scf iterations=15 converge=1.0e-05
 End
eor
rm logfile


# NH3-H2O CPL calculation J(O-H) in water H-bond donor
# tests spin-orbit code branch (sd term)


"$ADFBIN/cpl" <<eor
 GGA
 NMRCoupling
  fc
  sd
  dso
  pso 
  AtomPert 1
  AtomResp 2
  scf iterations=15 converge=1.0e-05
 End
eor
rm TAPE21 TAPE10 logfile
rm t21.H t21.N t21.O t21.water t21.ammonia