Example: Multiple excited state gradients: H2O¶

#! /bin/sh


# Basic example of TDDFT calculation with different number of singlets and triplets (LOWEST 10 8) 
# and multiple gradient calculation (SING_GRADS, TRIP_GRADS)
# Could be useful for external programs like SHARC.

$AMSBIN/ams <<eor
System
  atoms
     O     0.0000000    0.0000000   -0.0668805
     H    -0.7658756    0.0000000    0.5307937
     H     0.7658756    0.0000000    0.5307937
  end
end

Task SinglePoint
Properties
  Gradients True
End

Engine ADF
  title H2O TDDFT Multiple Gradients
  excitations
    lowest 10 8
  end
  excitedgo
    sing_grads
       A1 1 2
       A2 1
       B1 1
    end
    trip_grads
       A1 1 2 3
       A2 1
       B1 3
       B2 1
    end
  end
  basis
    type SZ
    core None
    CreateOutput Yes
  end
  numericalquality Good
  print SOMATRIX
  relativity
    level scalar
    formalism ZORA
  end
  sopert
     gscorr True
  end
  symmetry C(2v)
  tda
  xc
    gga BP86
  end
EndEngine
eor