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)
#
# ZlmFit quality needs to be at least Good and
# Becke Integration quality 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

 UNITS
   Length Angstrom
   Angle Degree
 END

 CHARGE  0

 SYMMETRY tol=1e-2

 BASIS
   Type DZ
   Core None
 END

 XC
   LDA
 END

 ZlmFit
   Quality good
 END

 BeckeGrid
   Quality good
 END

 SCF
   iterations  100
   converge 1.0e-06 1.0e-06
 END

 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

 UNITS
   Length Angstrom
   Angle Degree
 END

 CHARGE  0

 SYMMETRY tol=1e-2

 BASIS
   Type DZ
   Core None
 END

 XC
   LDA
 END

 ZlmFit
   Quality good
 END

 BeckeGrid
   Quality good
 END

 SCF
   iterations  100
   converge 1.0e-06 1.0e-06
 END

 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

 UNITS
   Length Angstrom
   Angle Degree
 END

 CHARGE  0

 SYMMETRY tol=1e-2

 FRAGMENTS
  frag1  t21.water
  frag2  t21.ammonia type=FDE
 END

 XC
   LDA
 END

 ZlmFit
   Quality good
 END

 BeckeGrid
   Quality good
 END

 SCF
   iterations  100
   converge 1.0e-06 1.0e-06
 END

 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

 UNITS
   Length Angstrom
   Angle Degree
 END

 CHARGE  0

 SYMMETRY tol=1e-2

 FRAGMENTS
  frag1  t21.water
  frag2  t21.ammonia type=FDE  &
     fdeoptions RELAX
  SubEnd
 END

 XC
   LDA
 END

 ZlmFit
   Quality good
 END

 BeckeGrid
   Quality good
 END

 SCF
   iterations  100
   converge 1.0e-06 1.0e-06
 END

 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