Example: Ligand Field DFT: f-d transitions in Pr 3+¶

Download Pr_LFDFT.run

#!/bin/sh 


# Application of the Ligand Field DFT approach for the atomic Pr 4f^2 -> Pr 4f^1
# 5d^1 transition.

# First an average of configuration calculation (AOC) is performed for the 4f^2
# electron configuration, where 2 electrons are equally distributed over the 7
# orbitals that have the most dominant Pr 4f character. Depending on the
# electron configuration this might be a non-trivial task.

SCM_LFDFT="$AMSHOME/examples/adf/Pr_LFDFT/LFDFT"
export SCM_LFDFT

AMS_JOBNAME=f2 $AMSBIN/ams <<eor
System
  atoms
     Pr        0.000000    0.000000    0.000000
  end
end

Task SinglePoint

Engine ADF
  irrepoccupations
     A 54 0.2857143 0.2857143 0.2857143 0.2857143 0.2857143 0.2857143 0.2857143
  end
  basis
    core none
    type ZORA/TZ2P+
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  symmetry nosym
EndEngine
eor

# Next the an LFDFT calculation is performed including spin-orbit coupling (soc
# 1). In this case there is 1 shell, and the nlval for 4f is '4 3'. The MO
# indices should be the fractionally occupied levels of the AOC calculation (28
# 29 30 31 32 33 34). Results are added on adf.rkf.


$AMSBIN/lfdft <<eor
 adffile f2.results/adf.rkf
 nshel 1
 nlval 4 3
 MOind 28 29 30 31 32 33 34
 soc 1
eor

rm logfile

# Next an average of configuration calculation (AOC) is performed for the 4f^1
# 5d^1 electron configuration, where 1 electron is equally distributed over the 
# 7 orbitals that have the most dominant Pr 4f character, and 1 electron is
# equally distributed over the 7 orbitals that have the most dominant Pr 5d
# character. Depending on the electron configuration this might be a non-trivial
# task.

AMS_JOBNAME=f1d1 $AMSBIN/ams <<eor
System
  atoms
     Pr        0.000000    0.000000    0.000000
  end
end

Task SinglePoint

Engine ADF
  irrepoccupations
     A 54 0.1428571 0.1428571 0.1428571 0.1428571 0.1428571 0.1428571 0.1428571 0.2 0.2 0.2 0.2 0.2
  end
  basis
    core none
    type ZORA/TZ2P+
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  symmetry nosym
EndEngine
eor

# Next the an LFDFT calculation is performed including spin-orbit coupling for
# both 4f and 5d (soc 1 1). In this case there are 2 shells, and the nlval for
# 4f is '4 3', and for 5d '5 2'. The MO indices should be the fractionally
# occupied levels of the AOC calculation for 4f (28 29 30 31 32 33 34), and for
# 5d (35 36 37 38 39). Results are added on adf.rkf.

$AMSBIN/lfdft <<eor
 adffile f1d1.results/adf.rkf
 nshel 2
 nlval1 4 3
 nlval2 5 2
 MOind1 28 29 30 31 32 33 34
 MOind2 35 36 37 38 39
 soc 1 1
eor

rm logfile

# Next excitation energies are calculated for exciting from the ground state of
# the Pr 4f^2 -> Pr 4f^1 5d^1. Input for lfdft_tdm are the 2 .t21 files that were
# calculated previously. Results of the excitation energies are added on the
# adf.rkf file belonging to state2.

$AMSBIN/lfdft_tdm <<eor
 state1 f2.results/adf.rkf
 state2 f1d1.results/adf.rkf
eor