#! /bin/sh
# In the first example a geometry optimization is performed with an external
# homogeneous electric field. In the second example a geometry optimization is
# performed with an external point charges
# Note that SYMMETRY NOSYM should be used. In case of point charges it is
# important to use the QPNEAR subkeyword of the BECKEGRID key with a large
# enough value that would include some of the point charges.
$ADFBIN/adf <<eor
Title LiF Geometry Optimization in Cartesians with new optimizer in the presence of electric field
Symmetry NOSYM
Atoms
F 0.000000 0.800000 0.000000
Li 0.000000 -0.800000 0.000000
End
Basis
Type TZP
Core Small
End
Geometry
Optim Cartesian
Converge grad=0.0000004
Iterations 100
End
Efield 0.0 0.0 0.01
eor
mv TAPE21 LiF.t21
rm logfile
$ADFBIN/adf <<eor
Title LiF Geometry Optimization in Cartesians with new optimizer in the presence of point charges
Symmetry NOSYM
Atoms
F 0.000000 0.800000 0.000000
Li 0.000000 -0.800000 0.000000
End
Basis
Type TZP
Core Small
End
Geometry
Optim Cartesian
Converge grad=0.0001
Iterations 100
End
PointCharges
0.0 0.0 5.3 0.5
0.0 0.0 -5.3 -0.5
End
! IT IS IMPORTANT to use the qpnear keyword with a large enough
! value that would include some of the point charges
BeckeGrid
qpnear 20
end
eor
mv TAPE21 LiF_pc.t21
rm logfile