#! /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