Example: Numerical Frequencies, spin-orbit coupled ZORA: UF6

Download Freq_UF6.run

#! /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