Example: TDHF excitation energies: N2¶

Download N2_TDHF.run

#! /bin/sh


# Calculation of the excitation energies of N2 using time-dependent Hartree-Fock
# (TDHF). It also shows the possibility to use the Tamm-Dancoff approximation
# (TDA). This examples consists of 4 calculations:

# TDHF non-relativistic and spin-orbit coupled
# TDA non-relativistic and spin-orbit coupled (CIS)


# == TDHF non-relativistic ==


AMS_JOBNAME=TDHF_NR $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     N 0 0 0
     N 0 0 1.0977
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality Good
  end
  excitations
    lowest 5
  end
  basis
    core None
    type DZ
  end
  xc
    hartreefock
  end
  Relativity
    Level None
  End
EndEngine
eor



# == TDHF spin-orbit coupled ==


AMS_JOBNAME=TDHF_SO $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     N 0 0 0
     N 0 0 1.0977
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality Good
  end
  excitations
    lowest 20
  end
  basis
    core None
    type DZ
  end
  relativity
    level spin-orbit
    formalism ZORA
  end
  xc
    hartreefock
  end
EndEngine
eor



# == TDA non-relativistic ==


AMS_JOBNAME=TDA_NR $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     N 0 0 0
     N 0 0 1.0977
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality Good
  end
  excitations
    lowest 5
  end
  basis
    core None
    type DZ
  end
  tda
  xc
    hartreefock
  end
  Relativity
    Level None
  End
EndEngine
eor



# == TDA spin-orbit coupled ==


AMS_JOBNAME=TDA_SO $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     N 0 0 0
     N 0 0 1.0977
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality Good
  end
  excitations
    lowest 20
  end
  basis
    core None
    type DZ
  end
  relativity
    level spin-orbit
    formalism ZORA
  end
  tda
  xc
    hartreefock
  end
EndEngine
eor