214
M. Lundberg and M. G. Delcey
29. Grell G, Bokarev SI, Winter B, Seidel R, Aziz EF, Aziz SG, Kühn O (2015) Multi-reference
approach to the calculation of photoelectron spectra including spin-orbit coupling. J Chem
Phys 143(7):074104
30. Grell G, Bokarev SI, Winter B, Seidel R, Aziz EF, Aziz SG, Kühn O (2016) Erratum: multireference approach to the calculation of photoelectron spectra including spin-orbit coupling. J
Chem Phys 143:074104 (2015). J Chem Phys 145(8):089901
31. de Groot F (2005) Multiplet effects in X-ray spectroscopy. Coord Chem Rev 249(1):31–63
32. Guo M, Källman E, Sørensen LK, Delcey MG, Pinjari RV, Lundberg M (2016a) Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering. J Phys Chem A
120(29):5848–5855
33. Guo M, Sørensen LK, Delcey MG, Pinjari RV, Lundberg M (2016b) Simulations of iron K
pre-edge X-ray absorption spectra using the restricted active space method. Phys Chem Chem
Phys 18(4):3250–3259
34. Guo M, Källman E, Pinjari RV, Couto RC, Sørensen LK, Lindh R, Pierloot K, Lundberg M
(2019) Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge
X-ray absorption spectra. J Chem Theory Comput 15(1):477–489. https://doi.org/10.1021/acs.
jctc.8b00658
35. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component nopair formalism with external-field projection operators. Phys Rev A 33(6):3742
36. Hocking RK, Wasinger EC, de Groot FM, Hodgson KO, Hedman B, Solomon EI (2006) Fe
L-edge XAS studies of K 4 [Fe(CN) 6 ] and K3[Fe(CN) 6 ]: a direct probe of back-bonding. J Am
Chem Soc 128(32):10442–10451
37. Holmes AA, Tubman NM, Umrigar CJ (2016) Heat-bath configuration interaction: an efficient
selected configuration interaction algorithm inspired by heat-bath sampling. J Chem Theory
Comput 12(8):3674–3680. https://doi.org/10.1021/acs.jctc.6b00407 (pMID: 27428771)
38. Jan W, Michael W, Andreas D (2014) Calculating core-level excitations and x-ray absorption
spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction
scheme for the polarization propagator. J Comput Chem 35(26):1900–1915. https://doi.org/
10.1002/jcc.23703, https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23703
39. Jay RM, Norell J, Eckert S, Hantschmann M, Beye M, Kennedy B, Quevedo W, Schlotter
WF, Dakovski GL, Minitti MP, Hoffmann MC, Mitra A, Moeller SP, Nordlund D, Zhang W,
Liang HW, Kunnus K, Kubiek K, Techert SA, Lundberg M, Wernet P, Gaffney K, Odelius
M, Föhlisch A (2018) Disentangling transient charge density and metalligand covalency in
photoexcited ferricyanide with femtosecond resonant inelastic soft X-ray scattering. J Phys
Chem Lett 9(12):3538–3543. https://doi.org/10.1021/acs.jpclett.8b01429 (pMID: 29888918)
40. Jensen HJA, Jørgensen P, Ågren H (1987) Efficient optimization of large scale MCSCF wave
functions with a restricted step algorithm. J Chem Phys 87(1):451–466
41. Johansson MP, Blomberg MR, Sundholm D, Wikström M (2002) Change in electron and spin
density upon electron transfer to haem. Biochim Biophys Acta-Bioenerg 1553(3):183–187
42. Josefsson I, Kunnus K, Schreck S, Föhlisch A, de Groot F, Wernet P, Odelius M (2012) Ab
initio calculations of X-ray spectra: atomic multiplet and molecular orbital effects in a multiconfigurational SCF approach to the L-Edge spectra of transition metal complexes. J Phys
Chem Lett 3(23):3565–3570. https://doi.org/10.1021/jz301479j
43. Klooster R, Broer R, Filatov M (2012) Calculation of x-ray photoelectron spectra with the use
of the normalized elimination of the small component method. Chem Phys 395:122–127
44. Kroll T, Hadt RG, Wilson SA, Lundberg M, Yan JJ, Weng TC, Sokaras D, Alonso-Mori R,
Casa D, Upton MH, Hedman B, Hodgson KO, Solomon EI (2014) Resonant inelastic X-ray
scattering on ferrous and ferric bis-imidazole porphyrin and cytochrome c: nature and role of
the axial methionine-Fe bond. J Am Chem Soc 136(52):18087–18099
45. Kroll T, Lundberg M, Solomon EI (2016) X-ray absorption and RIXS on coordination complexes. In: Van Bokhoven JA, Lamberti C (eds) X-ray absorption and X-ray emission spectroscopy: theory and applications. Wiley, Chichester, pp 407–435
46. Kubin M, Kern J, Gul S, Kroll T, Chatterjee R, Lchel H, Fuller FD, Sierra RG, Quevedo W,
Weniger C, Rehanek J, Firsov A, Laksmono H, Weninger C, Alonso-Mori R, Nordlund DL,
M. Lundberg and M. G. Delcey
29. Grell G, Bokarev SI, Winter B, Seidel R, Aziz EF, Aziz SG, Kühn O (2015) Multi-reference
approach to the calculation of photoelectron spectra including spin-orbit coupling. J Chem
Phys 143(7):074104
30. Grell G, Bokarev SI, Winter B, Seidel R, Aziz EF, Aziz SG, Kühn O (2016) Erratum: multireference approach to the calculation of photoelectron spectra including spin-orbit coupling. J
Chem Phys 143:074104 (2015). J Chem Phys 145(8):089901
31. de Groot F (2005) Multiplet effects in X-ray spectroscopy. Coord Chem Rev 249(1):31–63
32. Guo M, Källman E, Sørensen LK, Delcey MG, Pinjari RV, Lundberg M (2016a) Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering. J Phys Chem A
120(29):5848–5855
33. Guo M, Sørensen LK, Delcey MG, Pinjari RV, Lundberg M (2016b) Simulations of iron K
pre-edge X-ray absorption spectra using the restricted active space method. Phys Chem Chem
Phys 18(4):3250–3259
34. Guo M, Källman E, Pinjari RV, Couto RC, Sørensen LK, Lindh R, Pierloot K, Lundberg M
(2019) Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge
X-ray absorption spectra. J Chem Theory Comput 15(1):477–489. https://doi.org/10.1021/acs.
jctc.8b00658
35. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component nopair formalism with external-field projection operators. Phys Rev A 33(6):3742
36. Hocking RK, Wasinger EC, de Groot FM, Hodgson KO, Hedman B, Solomon EI (2006) Fe
L-edge XAS studies of K 4 [Fe(CN) 6 ] and K3[Fe(CN) 6 ]: a direct probe of back-bonding. J Am
Chem Soc 128(32):10442–10451
37. Holmes AA, Tubman NM, Umrigar CJ (2016) Heat-bath configuration interaction: an efficient
selected configuration interaction algorithm inspired by heat-bath sampling. J Chem Theory
Comput 12(8):3674–3680. https://doi.org/10.1021/acs.jctc.6b00407 (pMID: 27428771)
38. Jan W, Michael W, Andreas D (2014) Calculating core-level excitations and x-ray absorption
spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction
scheme for the polarization propagator. J Comput Chem 35(26):1900–1915. https://doi.org/
10.1002/jcc.23703, https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23703
39. Jay RM, Norell J, Eckert S, Hantschmann M, Beye M, Kennedy B, Quevedo W, Schlotter
WF, Dakovski GL, Minitti MP, Hoffmann MC, Mitra A, Moeller SP, Nordlund D, Zhang W,
Liang HW, Kunnus K, Kubiek K, Techert SA, Lundberg M, Wernet P, Gaffney K, Odelius
M, Föhlisch A (2018) Disentangling transient charge density and metalligand covalency in
photoexcited ferricyanide with femtosecond resonant inelastic soft X-ray scattering. J Phys
Chem Lett 9(12):3538–3543. https://doi.org/10.1021/acs.jpclett.8b01429 (pMID: 29888918)
40. Jensen HJA, Jørgensen P, Ågren H (1987) Efficient optimization of large scale MCSCF wave
functions with a restricted step algorithm. J Chem Phys 87(1):451–466
41. Johansson MP, Blomberg MR, Sundholm D, Wikström M (2002) Change in electron and spin
density upon electron transfer to haem. Biochim Biophys Acta-Bioenerg 1553(3):183–187
42. Josefsson I, Kunnus K, Schreck S, Föhlisch A, de Groot F, Wernet P, Odelius M (2012) Ab
initio calculations of X-ray spectra: atomic multiplet and molecular orbital effects in a multiconfigurational SCF approach to the L-Edge spectra of transition metal complexes. J Phys
Chem Lett 3(23):3565–3570. https://doi.org/10.1021/jz301479j
43. Klooster R, Broer R, Filatov M (2012) Calculation of x-ray photoelectron spectra with the use
of the normalized elimination of the small component method. Chem Phys 395:122–127
44. Kroll T, Hadt RG, Wilson SA, Lundberg M, Yan JJ, Weng TC, Sokaras D, Alonso-Mori R,
Casa D, Upton MH, Hedman B, Hodgson KO, Solomon EI (2014) Resonant inelastic X-ray
scattering on ferrous and ferric bis-imidazole porphyrin and cytochrome c: nature and role of
the axial methionine-Fe bond. J Am Chem Soc 136(52):18087–18099
45. Kroll T, Lundberg M, Solomon EI (2016) X-ray absorption and RIXS on coordination complexes. In: Van Bokhoven JA, Lamberti C (eds) X-ray absorption and X-ray emission spectroscopy: theory and applications. Wiley, Chichester, pp 407–435
46. Kubin M, Kern J, Gul S, Kroll T, Chatterjee R, Lchel H, Fuller FD, Sierra RG, Quevedo W,
Weniger C, Rehanek J, Firsov A, Laksmono H, Weninger C, Alonso-Mori R, Nordlund DL,