# /bin/sh

# Example shows a calculation of the Raman spectrum of HI
# with a scalar relativistic ZORA and a spin-orbit coupled ZORA Hamiltonian.
# Note that used basis set is too small to get accurate results.

# == scalar relativistic ZORA ==

# 3 calculations are performed.
# First a scalar relativistic geometry optimization is performed
# and analytical frequencies are calculated. This calculation produces a restart file,
# which is used in the second and third alculation as input for the Raman calculation.
# The RamanRange keyword is used to calculate Raman intensities for a range of frequencies only.
# In the second calculation RESPONSE is used and in the third calculation AORESPONSE.

$ADFBIN/adf <<eor
BASIS
 Type DZ
 Core None
END
GEOMETRY
END
AnalyticalFreq
end
relativistic scalar zora
Atoms
 H  0.0000 0.0000 0.0000
 I  0.0000 0.0000 1.6092
End
NOPRINT SFO
eor
mv TAPE21 SR.t21
rm logfile

$ADFBIN/adf <<eor
restart 
 file SR.t21
end
BASIS
 Type DZ
 Core None
END
RamanRange 0.0 4000.0
relativistic scalar zora
Atoms
 H  0.0000 0.0000 0.0000
 I  0.0000 0.0000 1.6092
End
response
 raman
 nfreq 1
 frqbeg 2.0
end
NOPRINT SFO
eor
rm TAPE21 logfile

$ADFBIN/adf <<eor
restart 
 file SR.t21
end
BASIS
 Type DZ
 Core None
END
RamanRange 0.0 4000.0
relativistic scalar zora
Atoms
 H  0.0000 0.0000 0.0000
 I  0.0000 0.0000 1.6092
End
aoresponse
 frequency 1 2.0 eV
 raman
end
NOPRINT SFO
eor
rm TAPE21 logfile

# == Relativistic Spinorbit ZORA ==

# 4 calculations are performed.
# First a spin-orbit coupled relativistic geometry optimization is performed.
# This calculation produces a restart file which is used in the second calculation
# to calculate numerical frequencies. This calculation produces a restart file
# which is used in the third and fourth calculation as input for the Raman calculation.
# The RamanRange keyword is used to calculate Raman intensities for a range of frequencies only.
# In the third calculation RESPONSE is used and in the fourth calculation AORESPONSE.
# Symmetry NOSYM is needed for AORESPONSE icw spin-orbit coupling.

$ADFBIN/adf <<eor
BASIS
 Type DZ
 Core None
END
GEOMETRY
END
relativistic spinorbit zora
Atoms
H  0.0000 0.0000 0.0000
I  0.0000 0.0000 1.6092
End
NOPRINT SFO
eor
mv TAPE21 SOgeo.t21
rm logfile

$ADFBIN/adf <<eor
restart 
 file SOgeo.t21
end
BASIS
 Type DZ
 Core None
END
GEOMETRY
 Frequencies Symm=True
END
relativistic spinorbit zora
Atoms
H  0.0000 0.0000 0.0000
I  0.0000 0.0000 1.6092
End
NOPRINT SFO
eor
mv TAPE21 SO.t21
rm logfile

$ADFBIN/adf <<eor
restart 
 file SO.t21
end
BASIS
 Type DZ
 Core None
END
RamanRange 0.0 4000.0
relativistic spinorbit zora
Atoms
H  0.0000 0.0000 0.0000
I  0.0000 0.0000 1.6092
End
response
 raman
 nfreq 1
 frqbeg 2.0
end
NOPRINT SFO
eor
rm TAPE21 logfile

$ADFBIN/adf <<eor
restart 
 file SO.t21
end
BASIS
 Type DZ
 Core None
END
symmetry nosym
RamanRange 0.0 4000.0
relativistic spinorbit zora
Atoms
H  0.0000 0.0000 0.0000
I  0.0000 0.0000 1.6092
End
aoresponse
 frequency 1 2.0 eV
 raman
end
NOPRINT SFO
eor
rm TAPE21 logfile