Example: Multiple excited state gradients: H2O

Download EGO_H2O_multi.run

#! /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.

$ADFBIN/adf <<eor
  title H2O TDDFT Multiple Gradients 
  ATOMS
    1 O     0.0000000    0.0000000   -0.0668805
    2 H    -0.7658756    0.0000000    0.5307937
    3 H     0.7658756    0.0000000    0.5307937
  END
  SYMMETRY C(2v)
  BASIS
    Type SZ
    Core None
  End
  XC
    GGA BP86
  End
  TDA
  EXCITATIONS
    Lowest 10 8
  End
  GRADIENT
  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
  RELATIVISTIC scalar zora
  SOPERT
  End
  GSCORR
  PRINT SOMATRIX
  NumericalQuality Good
eor

rm logfile
mv TAPE21 t21