#! /bin/sh


$ADFBIN/adf << eor
Title WATER Geometry Optimization with Delocalized Coordinates

Atoms
    O             0.000000     0.000000     0.000000
    H             0.000000    -0.689440    -0.578509
    H             0.000000     0.689440    -0.578509
End
  
Basis
 Type TZP
 Core Small
End

Geometry
  Optim Deloc
  Converge 0.0000001
End

End Input
eor

rm TAPE21 logfile

$ADFBIN/adf << eor
Title WATER Geometry Optimization in Cartesians with new optimizer

Atoms
    O             0.000000     0.000000     0.000000
    H             0.000000    -0.689440    -0.578509
    H             0.000000     0.689440    -0.578509
End
  
Basis
 Type TZP
 Core Small
End

Geometry
  Optim Cartesian
  Branch New
  Converge 0.0000001
End

End Input
eor

rm TAPE21 logfile

$ADFBIN/adf << eor
Title WATER Geometry Optimization with Internal Coordinates

Atoms    Z-Matrix
 1. O   0 0 0
 2. H   1 0 0   rOH
 3. H   1 2 0   rOH  theta
End
  
Basis
 Type TZP
 Core Small
End

GeoVar
 rOH=0.9
 theta=100
End
  
Geometry
  Converge 0.0000001
End

End Input
eor

rm TAPE21 logfile

$ADFBIN/adf << eor
Title WATER   optimization with (partial) specification of Hessian

Atoms    Z-Matrix
 1. O   0 0 0
 2. H   1 0 0   rOH
 3. H   1 2 0   rOH  theta
End

GeoVar
 rOH=0.9
 theta=100
End

HessDiag  rad=1.0  ang=0.1

Fragments
 H   t21.H
 O   t21.O
End
  
Geometry
  Converge 0.0000001
End

End Input
eor

rm TAPE21 logfile


$ADFBIN/adf << eor
Title WATER Geometry Optimization in Cartesians

Geometry
  Optim Cartesian
  Converge 0.0000001
End

Define
 rOH=0.9
 theta=100
End

Atoms    Z-Matrix
 1. O   0 0 0
 2. H   1 0 0   rOH
 3. H   1 2 0   rOH theta
End

Fragments
 H   t21.H
 O   t21.O
End

End Input
eor

mv TAPE21 H2O.t21