Example: Geometry optimization with an external electric field or point charges: LiF¶

#! /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