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