#!/bin/sh
# This example demonstrates how to perform a geometry optimization of an active
# subsystem (a lithium atom) in the presence of a frozen FDE fragment (the water
# molecule).
# Notes:
#
# a) Only the geometry of the active fragment will be relaxed (in this case, the
# Li atom). The geometry of the FDE fragment (the water molecule) will not
# change during the optimization. If you want to relax the geometry of the FDE
# fragment as well, see the keyword 'FDEOption Optimize'
#
# b) When performing geometry optimization ICW FDE one must:
# - Disable symmetry ('Symmetry None')
# - Use the old optimizer branch ('Geometry => Branch Old')
# - Use Cartesian coordinates in the optimization procedure
# ('Geometry => Optim Cartesian')
# - It is advised to use the FullGrid option ('FDE => FullGrid')
# Prepare the water molecule fragment:
# ====================================
$ADFBIN/adf <<eor
Atoms
O 0.0000000 0.0000000 -1.53403200
H -0.7782160 0.0000000 -2.13596600
H 0.7782160 0.0000000 -2.13596600
End
Symmetry NOSYM
Basis
type DZP
core None
End
XC
LDA
End
NumericalQuality Good
TotalEnergy
eor
test -f TAPE21 && mv TAPE21 t21.iso.rho2
# H2O-Li(+) Geometry optimization
# (Li optimization in the presence of a 'frozen' water molecule)
# ==============================================================
$ADFBIN/adf <<eor
Atoms
LI 0.0000000 0.0000000 0.4529560
O 0.0000000 0.0000000 -1.5340320 f=rho2
H -0.7782160 0.0000000 -2.1359660 f=rho2
H 0.7782160 0.0000000 -2.1359660 f=rho2
End
Symmetry NOSYM
Basis
type DZP
core None
End
XC
LDA
End
Geometry
Optim Cartesian
Branch Old
Converge E=1.0E-04 grad=1.0E-05
End
Charge 1 0
NumericalQuality Good
TotalEnergy
Fragments
rho2 t21.iso.rho2 type=fde &
SubEnd
End
FDE
ThomasFermi
SDFTEnergy
FullGrid
End
eor
test -f TAPE21 && mv TAPE21 GO_FDE_H2O-Li.t21
echo "Final Geometry"
echo ""
echo "Final Geometry after FDE optimization"
$ADFBIN/adfreport GO_FDE_H2O-Li.t21 'distances#labels'