Example: Full XC kernel in excitation energy calculation: H2O+¶

Download XCFUN_FULLKERNEL_TDDFT_H2O.run

#! /bin/sh

# Example of using the full XC kernel in the calculation of excitation energies,
# in this case for the BP86 functional. Note that SYMMETRY NOSYM is required and
# XCFUN should be added to the XC block key. In this case spin-flip excitations
# are calculated.

$AMSBIN/ams <<eor
System
  atoms
     O         0.000000    0.000000    0.000631
     H         0.000000    0.771769   -0.605006
     H         0.000000   -0.771769   -0.605006
  end
  charge 1
end

Task SinglePoint

Engine ADF
  title H2O+ spin-flip TDDFT with BP and the non-ALDA kernel
  
  basis
    type DZP
  end
  
  xc
    gga Becke Perdew
    xcfun
  end
  
  beckegrid
    quality good
  end
  
  excitations
    fullkernel
    lowest 5
  end
  
  sftddft
  tda
  
  unrestricted
  spinpolarization 1
  
  symmetry NOSYM
  
  noprint BAS FIT FUNCTIONS SFO
EndEngine

eor