Example: FDE energy: unrestricted fragments: Ne-H2O

Download FDE_Energy_H2O-Ne_unrestricted.run

#! /bin/sh

# This is example for a calculation of FDE interaction energies in ADF for an
# open-shell frozen fragment.

# It performs single point runs for H2O and Ne, the latter unrestricted
# with LDA/DZ (all-electron) and uses these fragments in an FDE energy
# embedding calculation in which the energy of water in presence of a frozen
# (open-shell) neon atom is computed
# This is a bit of an artificial test but it serves its purpose
#
# No freeze-thaw is done, this is at present not possible with unrestricted
# (open shell) fragments, but has to be done manually, see the example in 
# $ADFHOME/examples/Test/FDE_Spin.run
#
# NumericalQuality is good which should give total energies for the
# fragments accurate at least up to 10**(-4) atomic units
#
# This test has been checked to yield the same energy as a run with a closed-
# shell (restricted) Ne atom (just comment UNRESTRICTED in the input below)
#

# Ne LDA/DZ (unrestricted)

"$ADFBIN/adf" <<EOF
 Title Ne LDA/DZ single point, unrestricted
 ATOMS
   Ne      -1.51248       -0.03714       -0.00081
 END
 CHARGE  0
 UNRESTRICTED
 SYMMETRY tol=1e-2
 BASIS
   Type DZ
   Core None
 END
 XC
   LDA
 END
 NumericalQuality Good
 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.ne


# 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
 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 (unrestricted) Ne


"$ADFBIN/adf" <<EOF
 Title Ne-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
   Ne      -1.51248       -0.03714       -0.00081    f=frag2
 END
 UNITS
   Length Angstrom
   Angle Degree
 END
 CHARGE  0
 SYMMETRY tol=1e-2
 FRAGMENTS
  frag1  t21.water
  frag2  t21.ne 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