Example: FDE energy: NH3-H2O

Download FDE_Energy_NH3-H2O.run

#! /bin/sh

# This is example for a calculation of FDE interaction energies in ADF in case
# of closed shell fragments#

# It performs single point runs for H2O and NH3
# with LDA/DZ (all-electron) and uses these fragments in 
# A) an FDE energy embedding calculation calculation in which the energy of
#    water in presence of a frozen ammonia is computed
#    This requires a supermolecular integration grid
# B) a fully variational FDE energy calculation (with freeze-and-thaw)
#
# NumericalQuality is good which should give total energies for the
# fragments accurate at least up to 10**(-4) atomic units


# NH3 LDA/DZ


"$ADFBIN/adf" <<EOF
 Title H2O LDA/DZ single point
 ATOMS
   N       -1.51248       -0.03714       -0.00081
   H       -1.71021        0.95994       -0.11003
   H       -1.96356       -0.53831       -0.76844
   H       -1.92899       -0.35123        0.87792
 END
 SYMMETRY tol=1e-2
 BASIS
   Type DZ
   Core None
 END
 XC
   LDA
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
   SFO NOEIG NOOVL NOORBPOP
   SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 NOSYMFIT
EOF

rm logfile
mv TAPE21 t21.ammonia


# H2O LDA/DZ


"$ADFBIN/adf" <<EOF
 Title H2O LDA/DZ single point
 ATOMS
   O        1.45838        0.10183        0.00276
   H        0.48989       -0.04206        0.00012
   H        1.84938       -0.78409       -0.00279
 END
 CHARGE  0
 SYMMETRY tol=1e-2
 BASIS
   Type DZ
   Core None
 END
 XC
   LDA
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
   SFO NOEIG NOOVL NOORBPOP
   SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 NOSYMFIT
EOF
rm logfile
mv TAPE21 t21.water


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


"$ADFBIN/adf" <<EOF
 Title NH3-H2O LDA/Thomas-Fermi/DZ FDE single point with interaction energy
 ATOMS
   O        1.45838        0.10183        0.00276    f=frag1
   H        0.48989       -0.04206        0.00012    f=frag1
   H        1.84938       -0.78409       -0.00279    f=frag1
   N       -1.51248       -0.03714       -0.00081    f=frag2
   H       -1.71021        0.95994       -0.11003    f=frag2
   H       -1.96356       -0.53831       -0.76844    f=frag2
   H       -1.92899       -0.35123        0.87792    f=frag2
 END
 SYMMETRY tol=1e-2
 FRAGMENTS
   frag1  t21.water
   frag2  t21.ammonia type=FDE
 END
 XC
   LDA
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
   SFO NOEIG NOOVL NOORBPOP
   SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 FDE
   THOMASFERMI
   FULLGRID
   ENERGY
 END
EOF
rm TAPE21 logfile


# NH3-H2O FDE interaction energy


"$ADFBIN/adf" <<EOF
 Title NH3-H2O LDA/Thomas-Fermi/DZ FDE single point with interaction energy
 ATOMS
   O        1.45838        0.10183        0.00276    f=frag1
   H        0.48989       -0.04206        0.00012    f=frag1
   H        1.84938       -0.78409       -0.00279    f=frag1
   N       -1.51248       -0.03714       -0.00081    f=frag2
   H       -1.71021        0.95994       -0.11003    f=frag2
   H       -1.96356       -0.53831       -0.76844    f=frag2
   H       -1.92899       -0.35123        0.87792    f=frag2
 END
 SYMMETRY tol=1e-2
 FRAGMENTS
   frag1  t21.water
   frag2  t21.ammonia type=FDE  &
     fdeoptions RELAX
   SubEnd
 END
 XC
   LDA
 END
 NumericalQuality Good
 EXACTDENSITY
 EPRINT
   SFO NOEIG NOOVL NOORBPOP
   SCF NOPOP
 END
 NOPRINT BAS FUNCTIONS
 FDE
   THOMASFERMI
   RELAXCYCLES 3
   ENERGY
 END
EOF
rm TAPE21 logfile t21.water t21.ammonia