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