Example: Excited state geometry optimization: N2

Download EGO_N2.run

#!/bin/sh

# Example for a singlet excited state geometry optimization for N_2.

# 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). In this case a hybrid functional B3LYP is
# used.


$ADFBIN/adf <<eor
  TITLE N2 Excited state geometry
  atoms
     N          0.0         0.0       -0.7  
     N          0.0         0.0        0.7   
  end
  XC 
    HYBRID B3LYP
  END
  BeckeGrid
   Quality good
  End
    GEOMETRY
    ITERATIONS 30
    CONVERGE grad=0.0001
  END
  basis
    TYPE DZ   
    CORE NONE
  end
  excitations
  LOWEST 10
  onlysing
  end
  EXCITEDGO
    STATE  S-.u 1
    OUTPUT 2
  end
  ALLPOINTS
eor

Download EGO_N2_EIGENF.run

#!/bin/sh

# Example for a singlet excited state geometry optimization with eigenvector 
# following (subkeyword EIGENFOLLOW of key EXCITEDGO), GGA functional used.


$ADFBIN/adf <<eor
  TITLE N2 Eigenvector follow. Lowest state at the starting geometry is not the lowest at min.
  atoms
    N          0.0         0.0       -0.55  
    N          0.0         0.0        0.55   
  end
  XC 
    GGA Becke Perdew 
  END
  BeckeGrid
    Quality good
  End
  GEOMETRY
    ITERATIONS 30
    CONVERGE grad=0.0001
  END
  basis
    TYPE DZ   
    CORE NONE
  end
  excitations
  LOWEST 10
  onlysing
  end
  EXCITEDGO
    STATE  A 1
    OUTPUT 2
    EIGENFOLLOW
  end
  SYMMETRY NOSYM
eor