#!/bin/sh
# Application of the Ligand Field DFT approach for a Co^2+ d^7 electron
# configuration. Here Co is surrounded by 6 Water molecules.
# First an average of configuration calculation (AOC) is performed, where 7
# electrons are equally distributed over the 5 orbitals that have the most
# dominant Co 3d character. Depending on the electron configuration this might
# be a non-trivial task. Symmetry NOSYM should be specified.
SCM_LFDFT="$ADFHOME/examples/adf/Co_LFDFT/LFDFT"
export SCM_LFDFT
$ADFBIN/adf <<eor
Atoms
Co 0.000000 0.000000 0.000000
O 2.113495 0.000000 0.000000
H 2.687264 -0.787336 0.000000
H 2.687264 0.787336 0.000000
O 0.000000 -2.016255 0.000000
H 0.000000 -2.587300 0.791160
H 0.000000 -2.587300 -0.791160
O -2.113495 0.000000 0.000000
H -2.687264 -0.787336 0.000000
H -2.687264 0.787336 0.000000
O 0.000000 2.016255 0.000000
H 0.000000 2.587300 0.791160
H 0.000000 2.587300 -0.791160
O 0.000000 0.000000 2.124849
H 0.785128 0.000000 2.701737
H -0.785128 0.000000 2.701737
O 0.000000 0.000000 -2.124849
H 0.785128 0.000000 -2.701737
H -0.785128 0.000000 -2.701737
End
Charge 2
IrrepOccupations
A 56 1.4 1.4 1.4 1.4 1.4
End
Symmetry nosym
Basis
type TZP
core small
End
relativistic scalar zora
XC
gga bp86
End
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 two LFDFT calculations are performed, first without spin-orbit coupling
# (soc 0), next including spin-orbit coupling (soc 1). 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 29 30 31 32
# 33).
$ADFBIN/lfdft <<eor
nshell 1
nlval1 3 2
MOind1 29 30 31 32 33
soc 0
eor
$ADFBIN/lfdft <<eor
nshell 1
nlval1 3 2
MOind1 29 30 31 32 33
soc 1
eor