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
   SUBEND
   TRIP_GRADS
    A1 1 2 3
    A2 1
    B1 3
    B2 1
   SUBEND
END

RELATIVISTIC scalar zora
SOPERT
End
GSCORR
PRINT SOMATRIX

NumericalQuality Good
eor

rm logfile
mv TAPE21 t21