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), the key GEOMETRY (to do a geometry
# optimization) and the key EXCITEDGO (to select for which excitation a geometry
# optimization should be performed). The ground state and excited state are open
# shell.


$ADFBIN/adf <<eor
  TITLE PH2 Excited state geometry
  atoms
    P          0.000000    0.000000   0.0 
    H          0.7         0.0        0.7  
    H         -0.7         0.0        0.7   
  end
  XC 
    GGA BP86
  END
  UNRESTRICTED
  CHARGE 0 1
  BeckeGrid
    Quality good
  End
  ExactDensity
  GEOMETRY
    ITERATIONS 50
    CONVERGE E=0.0001 grad=0.00001
  END
  SCF
    converge 1.0e-9
  END
  basis
    TYPE DZ   
    CORE NONE
  end
  excitations
  LOWEST 10
    onlysing
  end
  EXCITEDGO
    STATE  B2 1
    OUTPUT 1
  end
eor

cp TAPE21 PH2.t21


# Next the frequencies are calculated of the excited state. A restart is used to
# pick up the 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.


$ADFBIN/adf <<eor
  TITLE PH2 Excited state frequencies
  atoms
    P         0.000000    0.000000    0.002878
    H         1.258230    0.000000    0.655775
    H        -1.258230    0.000000    0.655775
  end
  XC 
    GGA BP86
  END
  UNRESTRICTED
  CHARGE 0 1
  BeckeGrid
    Quality good
  End
  ExactDensity
  GEOMETRY
    FREQUENCIES
    End
  END
  SCF
    converge 1.0e-9
  END
  basis
    TYPE DZ   
  CORE NONE
  end
  excitations
  LOWEST 10
    onlysing
  end
  EXCITEDGO
    STATE  A 1
    OUTPUT 2
    CPKS EPS=0.000001
  end
eor