#! /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