#! /bin/sh

# Summary:

# - Geometry optimization
# - Frequencies with symmetric displacements
# - Both for scalar relativistic ZORA and spin-orbit coupled ZORA


# == Geometry optimization ==

# Here only the spin-orbit coupled input file for ADF is given (in the scalar
# relativistic case change 'spinorbit' in 'scalar'). The resulting TAPE21 is
# saved such that it can be used in the frequency calculation.



$ADFBIN/adf  <<eor
Title  UF6 geometry optimization: scalar ZORA

BeckeGrid
 Quality good
End

Geometry
 converge grad=1e-4
End

relativistic scalar zora

Basis
 Type TZP
end

ATOMS 
1 U  0.00000  0.00000  0.00000
2 F  2.00000  0.00000  0.00000
3 F -2.00000  0.00000  0.00000
4 F  0.00000  2.00000  0.00000
5 F  0.00000 -2.00000  0.00000
6 F  0.00000  0.00000  2.00000
7 F  0.00000  0.00000 -2.00000
END

eor

mv TAPE21 UF6.t21


# == Frequencies with symmetric displacements ==

# Computation of frequencies by symmetric displacements. The assumed equilibrium
# input structure should be given in Cartesian coordinates. The calculation
# starts with the optimized structure read from UF6.t21 (restart file). Again
# only the spin-orbit coupled input file for ADF is given.

# The symmetry is determined automatically by the program as O(H), from the
# input coordinates. During the calculation first symmetric atomic displacements
# are constructed. The number of such displacements in each irreducible
# representation corresponds to the number of frequencies with the corresponding
# symmetry. All displaced geometries within one representation have the same
# symmetry, which enables us to use it to speed up the computation
# significantly.


$ADFBIN/adf  <<eor
Title  UF6 frequencies and IR intensities: scalar ZORA

Restart  
   File UF6.t21
End

Geometry
  Frequencies Symm=True
End

BeckeGrid
 Quality good
End

relativistic scalar zora

Fragments
 U t21.U
 F t21.F
end

ATOMS 
1 U  0.00000   0.00000   0.00000 
2 F  2.00000   0.00000   0.00000 
3 F -2.00000   0.00000   0.00000 
4 F  0.00000   2.00000   0.00000 
5 F  0.00000  -2.00000   0.00000 
6 F  0.00000   0.00000   2.00000
7 F  0.00000   0.00000  -2.00000
END

eor

rm TAPE21 logfile UF6.t21


# Optimization and frequencies for spinorbit ZORA


$ADFBIN/adf  <<eor
Title  UF6 geometry optimization: spinorbit ZORA

BeckeGrid
 Quality good
End

Geometry
 converge grad=1e-4
End

relativistic spinorbit zora

Fragments
 U t21.U
 F t21.F
end

ATOMS 
1 U  0.00000   0.00000   0.00000 
2 F  2.00000   0.00000   0.00000 
3 F -2.00000   0.00000   0.00000 
4 F  0.00000   2.00000   0.00000 
5 F  0.00000  -2.00000   0.00000 
6 F  0.00000   0.00000   2.00000
7 F  0.00000   0.00000  -2.00000
END

eor

mv TAPE21 UF6.t21


$ADFBIN/adf  <<eor
Title  UF6 frequencies and IR intensities: spinorbit ZORA

Restart  
   File UF6.t21
End

Geometry
  Frequencies Symm=True
End

BeckeGrid
 Quality good
End

relativistic spinorbit zora

Fragments
 U t21.U
 F t21.F
end

ATOMS 
1 U  0.00000   0.00000   0.00000 
2 F  2.00000   0.00000   0.00000 
3 F -2.00000   0.00000   0.00000 
4 F  0.00000   2.00000   0.00000 
5 F  0.00000  -2.00000   0.00000
6 F  0.00000   0.00000   2.00000
7 F  0.00000   0.00000  -2.00000
END

eor

rm TAPE21 logfile UF6.t21