Example: Numerical Frequencies of an excited state: PH2¶

Download EGO_PH2.run

#!/bin/sh

# Example for an excited state geometry optimization and frequency calculation.

# Needed for such excited state optimizations are the key EXCITATIONS (to
# calculate excitation energies), and the key EXCITEDGO (to select for which 
# excitation a geometry optimization should be performed). 

# The ground state and excited state are openshell.


AMS_JOBNAME=PH2 $AMSBIN/ams <<eor
System
  atoms
     P          0.000000    0.000000   0.0
     H          0.7         0.0        0.7
     H         -0.7         0.0        0.7
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    energy    0.0001
    gradients 0.0001
  End
  MaxIterations 50
End

Engine ADF
  title PH2 Excited state geometry
  beckegrid
    quality good
  end
  exactdensity
  excitations
    lowest 10
    onlysing
  end
  excitedgo
    output 1
    state B2 1
  end
  basis
    core NONE
    type DZ
  end
  scf
    converge 1.0e-9
  end
  unrestricted
  spinpolarization 1
  xc
    gga BP86
  end
EndEngine
eor


# Next the frequencies are calculated of the excited state. LoadSystem is used to
# pick up the optimized excited state geometry of the previous calculation. Note that in a
# numerical frequencies calculation symmetry is turned off except to reduce the
# number of points calculated. Thus irrespective of the specified point group
# symmetry the symmetry label A of SYMMETRY NOSYM should be used to select the
# excited state. Care should be taken to ensure that the correct state is chosen
# in this frequencies calculation as the excited state number can change when
# the point group is changed. In this case instead of 'B2 1' one needs to select
# 'A 1'. Accurate SCF convergence parameters are used.


AMS_JOBNAME=PH2_Freq $AMSBIN/ams <<eor
LoadSystem
  File PH2.results/adf.rkf
End

Task SinglePoint
Properties
  NormalModes Yes
End

Engine ADF
  title PH2 Excited state frequencies
  beckegrid
    quality good
  end
  exactdensity
  excitations
    lowest 10
    onlysing
  end
  symmetry nosym
  excitedgo
    cpks
      eps 0.000001
    end
    output 2
    state A 1
  end
  basis
    type DZ
    core NONE
  end
  scf
    converge 1.0e-9
  end
  spinpolarization 1
  unrestricted
  xc
    gga BP86
  end
EndEngine
eor