Example: Use of xcfun in excitation energy calculations: H2O¶

Download XCFUN_TDDFT_H2O.run

#! /bin/sh

# Example for the use of the xcfun library for a calculation of excitation
# energies, in this case for the BP86 functional. Note that for closed shell
# molecules only singlet-singlet can be calculated with xcfun, therefore the
# key 'onlysing' in the 'excitations' block the  is used.

$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
end

Task SinglePoint

Engine ADF
  title H2O TDDFT with XCFUN
  beckegrid
    quality good
  end
  excitations
    lowest 5
    onlysing
  end
  basis
    type DZP
  end
  noprint BAS FIT FUNCTIONS SFO
  xc
    gga Becke Perdew
    xcfun
  end
EndEngine

eor