Example: FDE: H2O in water¶
#! /bin/sh
# This example demonstrates how to use FDE in combination with a large
# environment, that is modeled as a superposition of the densities of isolated
# molecules. Here, the excitation energies of a water molecule surrounded by an
# environment of 127 water molecules. For details, see also: C.R. Jacob, J.
# Neugebauer, L. Jensen and L. Visscher, Comparison of frozen-density embedding
# and discrete reaction field solvent models for molecular properties, Physical
# Chemistry Chemical Physics 8, 2349 (2006)
# This calculation consists of two steps:
# - First a prototype water molecule is calculated.
# - Next the embedding calculation of water in water is performed.
# To reduce the amount of output the next lines are included in the adf
# calculations:
# EPRINT
# SFO NOEIG NOOVL NOORBPOP
# SCF NOPOP
# END
# NOPRINT BAS FUNCTIONS
# create atomic fragment files
$ADFBIN/adf -n 1 <<eor
create O file=$ADFRESOURCES/DZP/O
eor
mv TAPE21 t21.DZP.O
rm logfile
$ADFBIN/adf -n 1 <<eor
create H file=$ADFRESOURCES/DZP/H
eor
mv TAPE21 t21.DZP.H
rm logfile
# First, a prototype water molecule is calculated. The density of this isolated
# water molecules will afterwards be used to model the environment.
$ADFBIN/adf <<eor
Title Input generated by modco
EPRINT
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
END
NOPRINT BAS FUNCTIONS
UNITS
length bohr
angle degree
END
XC
LDA
END
SYMMETRY NOSYM
SCF
iterations 50
converge 1.0e-6 1.0e-6
mixing 0.2
lshift 0.0
diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0
END
NumericalQuality good
FRAGMENTS
O t21.DZP.O
H t21.DZP.H
END
ATOMS
O -11.38048700000000 -11.81055300000000 -4.51522600000000
H -13.10476265095705 -11.83766918322447 -3.96954531282721
H -10.51089289290947 -12.85330720999229 -3.32020577897331
END
eor
mv TAPE21 t21.mol_1
rm logfile
# Afterwards, the FDE calculation is performed. In this FDE calculation, there
# is one nonfrozen water molecule and the previously prepared water molecule is
# included as a frozen fragment that is duplicated 127 times. For this frozen
# fragment, the more efficient fitted density is used.
$ADFBIN/adf <<eor
Title Input generated by modco
EPRINT
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
END
NOPRINT BAS FUNCTIONS
UNITS
length bohr
angle degree
END
XC
MODEL SAOP
END
SYMMETRY NOSYM
NumericalQuality Good
SCF
iterations 50
converge 1.0e-6 1.0e-6
mixing 0.2
lshift 0.0
diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0
END
EXCITATIONS
ONLYSING
LOWEST 5
END
FRAGMENTS
O t21.DZP.O
H t21.DZP.H
frag1 t21.mol_1 type=fde &
fdedenstype SCFfitted
SubEnd
END
ATOMS
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H -10.51089289290947 -12.85330720999229 -3.32020577897331 f=frag1/1
O -1.11635000000000 9.11918600000000 -3.23094800000000 f=frag1/2
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O -16.96901200000000 -3.65835300000000 -10.78571300000000 f=frag1/3
H -15.70823656958949 -4.23996689198245 -9.62648920152293 f=frag1/3
H -16.47814038897754 -4.36080868684451 -12.37857352487904 f=frag1/3
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H -9.16115845895954 -3.98623150326079 -0.29800688710696 f=frag1/4
H -11.97483852095230 -3.79636551545084 -0.77600078745886 f=frag1/4
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END
FDE
PW91K
END
eor