# Example: LFDFT: g-tensor of Cu(H2O)6¶

Download Cu_LFDFT_gtensor.run

#!/bin/sh

# Application of the Ligand Field DFT approach for the calculation
# of the g-tensor. The g-tensor is only calculated for doublet states.
# This example calculates the g-tensor of the ground and excited doublet states
# of [Cu(H2O)6]^2+ with a Cu^2+ d^9 electron configuration.

# First an average of configuration calculation (AOC) is performed, where 9
# electrons are equally distributed over the 5 orbitals that have the most
# dominant Cu 3d character. Depending on the electron configuration this might
# be a non-trivial task. Symmetry NOSYM should be specified.

SCM_LFDFT="$AMSHOME/examples/adf/Cu_LFDFT_gtensor/LFDFT" export SCM_LFDFT$AMSBIN/ams <<eor
System
Atoms
Cu        0.000000    0.000000    0.000000
O         0.000000    0.000000    2.325873
O         0.000000    0.000000   -2.325873
O        -2.004009    0.000000    0.000000
O         2.004009    0.000000    0.000000
O         0.000000   -2.004009    0.000000
O         0.000000    2.004009    0.000000
H         0.000000    0.773171   -2.924278
H         0.000000   -0.773171   -2.924278
H        -0.794410    2.570047    0.000000
H         0.794410    2.570047    0.000000
H        -2.570047    0.000000   -0.794410
H        -2.570047    0.000000    0.794410
H         0.794410   -2.570047    0.000000
H        -0.794410   -2.570047    0.000000
H         2.570047    0.000000   -0.794410
H         2.570047    0.000000    0.794410
H         0.000000   -0.773171    2.924278
H         0.000000    0.773171    2.924278
End
Charge 2
End

Symmetry NOSYM
IrrepOccupations
A 78 1.8 1.8 1.8 1.8 1.8
End
basis
Core None
Type TZP
End
XC
GGA PBE
End
EndEngine
eor

# When the AOC calculation is ready, you need to make sure that indeed the
# partially occupied orbitals are dominantly d orbitals. In the ADF output you
# can find the character of the MOs in the list of all MOs, ordered by energy,
# with the most significant SFO gross populations.

# Next the LFDFT calculation is performed including spin-orbit coupling (soc 1),
# which is needed for the g-tensor calculation. In this case there is 1
# shell, and the nlval for 3d is '3 2'. The MO indices should be the
# fractionally occupied levels of the AOC calculation (in this case 40 41 42 43 44).

\$AMSBIN/lfdft << eor