Example: X-Ray Absorption and Emission Quadrupole Oscillator strengths at the Cl K-edge: TiCl4

Download TiCl4_XASXES.run

#! /bin/sh

# Calculation of the 1s Cl core excitation energies of TiCl4. Both X-Ray
# Emission (XES keyword) and X-Ray absorption (XAS keyword in EXCITATION key)
# are calculated. The individual (zeroth and higher order) oscillator strength
# components to the total oscillator strengths will be printed
# (ALLXESQUADRUPOLE, ALLXASQUADRUPOLE).

# In order to calculate a 1s-orbital that is localized on one of the Cl atoms, a
# frozen core approach is used on the other Cl atoms, such that there is only
# one Cl 1s-orbital, which will remain localized in the molecule.

# In order to get information of the population analysis on all core orbitals, a
# large negative value was included as argument for the orbpoper subkey of the
# block key EPRINT. This orbital analysis shows that the 2 A1 orbital is indeed
# the 1s Cl orbital, see subkey corehole of block key XES, and subkey
# useoccupied of block key MODIFYEXCITATION.

"$ADFBIN/adf" <<eor
TITLE TiCl4 X-Ray Absorption and Emission Quadrupole Oscillator strengths at the Cl K-edge

ATOMS
    1  Ti              0.0000    0.0000    0.0000
    2  Cl              0.0000    0.0000    2.2930
    3  Cl.1            1.0809   -1.8722   -0.7643
    4  Cl.1           -2.1618    0.0000   -0.7643
    5  Cl.1            1.0809    1.8722   -0.7643
END

SYMMETRY C(3V)

BASIS
type TZP
core None
createoutput None
Cl.1 $ADFRESOURCES/TZP/Cl.2p
END

XC
GGA Becke Perdew
END

EPRINT
 eigval 1000 1000
 orbpoper -10000 100
End

RELATIVISTIC Scalar ZORA

SCF
iterations 200
END

XES
COREHOLE A1 2
ALLXESQUADRUPOLE
END

MODIFYEXCITATION
UseOccupied
A1 2
SubEnd
END

EXCITATIONS
davidson
End
ONLYSING
lowest 10
XAS
ALLXASQUADRUPOLE
END

eor

mv TAPE21 restart.t21
rm logfile


# In the second example, to test gauge dependency, the molecule is shifted 100
# Angstrom in the z-direction.

"$ADFBIN/adf" <<eor
TITLE TiCl4 X-Ray Absorption and Emission Quadrupole Oscillator strengths at the Cl K-edge shifted 100Ang in z-direction

ATOMS
    1  Ti              0.0000    0.0000    100.0000
    2  Cl              0.0000    0.0000    102.2930
    3  Cl.1            1.0809   -1.8722     99.2357
    4  Cl.1           -2.1618    0.0000     99.2357
    5  Cl.1            1.0809    1.8722     99.2357
END

SYMMETRY C(3V)

BASIS
type TZP
core None
createoutput None
Cl.1 $ADFRESOURCES/TZP/Cl.2p
END

XC
GGA Becke Perdew
END

EPRINT
 eigval 1000 1000
 orbpoper -10000 100
End

RELATIVISTIC Scalar ZORA

SCF
iterations 200
END

XES
COREHOLE A1 2
ALLXESQUADRUPOLE
END

MODIFYEXCITATION
UseOccupied
A1 2
SubEnd
END

EXCITATIONS
davidson
End
ONLYSING
lowest 10
XAS
ALLXASQUADRUPOLE
END

RESTART 
  File restart.t21
  noGEO True
  noEXC True
END

eor

rm TAPE21
rm restart.t21
rm logfile