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:

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


# == RPA non-relativistic ==


$ADFBIN/adf <<eor
Atoms
N 0 0 0
N 0 0 1.0977
End

XC
 hartreefock
end

Basis
 Type DZ
 Core None
End

BeckeGrid
 Quality Good
End

excitations
 lowest 5
end
eor

rm TAPE21 logfile


# == RPA spin-orbit coupled ==


$ADFBIN/adf <<eor
Atoms
N 0 0 0
N 0 0 1.0977
End

XC
 hartreefock
end

Basis
 Type DZ
 Core None
End

BeckeGrid
 Quality Good
End

excitations
 lowest 20
end
relativistic spinorbit zora
eor

rm TAPE21 logfile


# == TDA non-relativistic ==


$ADFBIN/adf <<eor
Atoms
N 0 0 0
N 0 0 1.0977
End

XC
 hartreefock
end

Basis
 Type DZ
 Core None
End

BeckeGrid
 Quality Good
End

excitations
 lowest 5
end
TDA
eor

rm TAPE21 logfile


# == TDA spin-orbit coupled ==


$ADFBIN/adf <<eor
Atoms
N 0 0 0
N 0 0 1.0977
End

XC
 hartreefock
end

Basis
 Type DZ
 Core None
End

BeckeGrid
 Quality Good
End

excitations
 lowest 20
end
TDA
relativistic spinorbit zora
eor

rm TAPE21 logfile