Example: Ligand Field DFT: Co 2+¶

Download Co_LFDFT.run

#!/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="$AMSHOME/examples/adf/Co_LFDFT/LFDFT"
export SCM_LFDFT


$AMSBIN/ams <<eor
System
  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
end

Task SinglePoint

Engine ADF
  irrepoccupations
     A 56 1.4 1.4 1.4 1.4 1.4
  end
  basis
    core small
    type TZP
  end
  relativity
    level scalar
    formalism ZORA
  end
  symmetry nosym
  xc
    gga bp86
  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 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).


$AMSBIN/lfdft <<eor
  adffile ams.results/adf.rkf
  nshell 1
  nlval1 3 2
  MOind1 29 30 31 32 33
  soc    0
eor

$AMSBIN/lfdft <<eor
  adffile ams.results/adf.rkf
  nshell 1
  nlval1 3 2
  MOind1 29 30 31 32 33
  soc    1
eor