#!/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