#!/bin/sh

# Example for a spin-flip excited state geometry optimization with a triplet
# reference, and a frequency calculation afterwards.

# 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 spin-flip excitations are
# calculated.


$ADFBIN/adf <<eor
  TITLE CH2 Excited state geometry with triplet reference and spin-flip excitation
  atoms
     C          0.000000    0.000000   0.0
     H          0.7         0.0        0.7
     H         -0.7         0.0        0.7
  end
  XC
  END
  UNRESTRICTED
  CHARGE 0 2
  GEOMETRY
     ITERATIONS 50
     CONVERGE E=0.0001 grad=0.00001
  END
  SCF
     Converge 1.0e-9
  END
  basis
     TYPE DZP
  CORE NONE
  end
  excitations
     LOWEST 10
  end
  TDA
  SFTDDFT
  FORCEALDA
  EXCITEDGO
     STATE  B2 1
     OUTPUT 2
  end
  SYMMETRY C(2V)
eor

cp TAPE21 CH2.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 2'.



$ADFBIN/adf <<eor
  TITLE CH2 Excited state frequencies with triplet reference and spin-flip excitation
  atoms
     C          0.000000    0.000000   0.0
     H          0.7         0.0        0.7
     H         -0.7         0.0        0.7
  end
  RESTART 
     File CH2.t21
  End
  XC
  END
  UNRESTRICTED
  CHARGE 0 2
  GEOMETRY
     FREQUENCIES
     End
  END
  SCF
     Converge 1.0e-9
  END
  basis
     TYPE DZP
     CORE NONE
  end
  excitations
     LOWEST 10
  end
  TDA
  SFTDDFT
  FORCEALDA
  EXCITEDGO
     STATE  A 2
     OUTPUT 2
  end
  SYMMETRY C(2V)
eor