Multiconfigurational Approach to X-ray Spectroscopy …
217
80. van Schooneveld MM, Juhin A, Campos-Cuerva C, Schmitt T, de Groot FM (2013) Origin of
low energy d-d excitations observed on wet chemically prepared cobalt bearing nanoparticles
by 2p3d resonant X-ray emission spectroscopy. J Phys Chem C 117(27):14398–14407
81. Sørensen LK, Guo M, Lindh R, Lundberg M (2017) Applications to metal K pre-edges of
transition metal dimers illustrate the approximate origin independence for the intensities in the
length representation. Mol Phys 115(1–2):174–189
82. Sørensen LK, Kieri E, Srivastava S, Lundberg M, Lindh R (2019) Implementation of the exact
semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative
to the multipole expansion. Phys Rev A 99(013419):1–11. https://doi.org/10.1103/PhysRevA.
99.013419
83. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory Comput
12(4):1760–1771. https://doi.org/10.1021/acs.jctc.6b00156 (pMID: 26959891)
84. Stener M, Fronzoni G, de Simone M (2003) Time dependent density functional theory of
core electrons excitations. Chem Phys Lett 373(1):115–123. https://doi.org/10.1016/S00092614(03)00543-8
85. Stenrup M, Lindh R, Fdez Galván I (2015) Constrained numerical gradients and composite
gradients: practical tools for geometry optimization and potential energy surface navigation. J
Comput Chem 36(22):1698–1708
86. Suljoti E, Garcia-Diez R, Bokarev SI, Lange KM, Schoch R, Dierker B, Dantz M, Yamamoto
K, Engel N, Atak K, Kuhn O, Bauer M, Rubensson JE, Aziz EF (2013) Direct observation of molecular orbital mixing in a solvated organometallic complex. Angew Chem Int Ed
52(37):9841–9844. https://doi.org/10.1002/anie.201303310, https://onlinelibrary.wiley.com/
doi/abs/10.1002/anie.201303310
87. Tanaka A, Jo T (1994) Resonant 3d, 3p and 3s photoemission in transition metal oxides predicted at 2p threshold. J Phys Soc JPN 63(7):2788–2807
88. Thürmer S, Seidel R, Eberhardt W, Bradforth SE, Winter B (2011) Ultrafast hybridization
screening in Fe3+ aqueous solution. J Am Chem Soc 133(32):12528–12535
89. Van Schooneveld M, DeBeer S (2015) A close look at dose: toward l-edge xas spectral uniformity, dose quantification and prediction of metal ion photoreduction. J Electron Spectrosc
Relat Phenom 198:31–56
90. Wang H, Bokarev SI, Aziz SG, Kühn O (2017) Ultrafast spin-state dynamics in transition-metal
complexes triggered by soft-X-ray light. Phys Rev Lett 118(2):023001
91. Wasinger EC, De Groot FM, Hedman B, Hodgson KO, Solomon EI (2003) L-edge X-ray
absorption spectroscopy of non-heme iron sites: experimental determination of differential
orbital covalency. J Am Chem Soc 125(42):12894–12906
92. Wernet P, Kunnus K, Schreck S, Quevedo W, Kurian R, Techert S, de Groot FM, Odelius M,
Föhlisch A (2012) Dissecting local atomic and intermolecular interactions of transition-metal
ions in solution with selective X-ray spectroscopy. J Phys Chem Lett 3(23):3448–3453
93. Wernet P, Kunnus K, Josefsson I, Rajkovic I, Quevedo W, Beye M, Schreck S, Gruebel S, Scholz
M, Nordlund D, Zhang W, Hartsock RW, Schlotter WF, Turner JJ, Kennedy B, Hennies F, de
Groot FMF, Gaffney KJ, Techert S, Odelius M, Foehlisch A (2015) Orbital-specific mapping
of the ligand exchange dynamics of Fe(CO) 5 in solution. Nature 520(7545):78–81
94. Westre TE, Kennepohl P, DeWitt JG, Hedman B, Hodgson KO, Solomon EI (1997) A multiplet
analysis of Fe K-edge 1s 3d pre-edge features of iron complexes. J Am Chem Soc 119(27):6297–
6314
95. Wilson SA, Kroll T, Decreau RA, Hocking RK, Lundberg M, Hedman B, Hodgson KO,
Solomon EI (2013) Iron L-Edge X-ray absorption spectroscopy of oxy-picket fence porphyrin:
experimental insight into Fe-O 2 bonding. J Am Chem Soc 135(3):1124–1136
96. Yano J, Yachandra V (2014) Mn 4 Ca cluster in photosynthesis: where and how water is oxidized
to dioxygen. Chem Rev 114(8):4175–4205
97. Zobel JP, Nogueira JJ, Gonzalez L (2017) The ipea dilemma in caspt2. Chem Sci 8:1482–1499.
https://doi.org/10.1039/C6SC03759C
217
80. van Schooneveld MM, Juhin A, Campos-Cuerva C, Schmitt T, de Groot FM (2013) Origin of
low energy d-d excitations observed on wet chemically prepared cobalt bearing nanoparticles
by 2p3d resonant X-ray emission spectroscopy. J Phys Chem C 117(27):14398–14407
81. Sørensen LK, Guo M, Lindh R, Lundberg M (2017) Applications to metal K pre-edges of
transition metal dimers illustrate the approximate origin independence for the intensities in the
length representation. Mol Phys 115(1–2):174–189
82. Sørensen LK, Kieri E, Srivastava S, Lundberg M, Lindh R (2019) Implementation of the exact
semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative
to the multipole expansion. Phys Rev A 99(013419):1–11. https://doi.org/10.1103/PhysRevA.
99.013419
83. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory Comput
12(4):1760–1771. https://doi.org/10.1021/acs.jctc.6b00156 (pMID: 26959891)
84. Stener M, Fronzoni G, de Simone M (2003) Time dependent density functional theory of
core electrons excitations. Chem Phys Lett 373(1):115–123. https://doi.org/10.1016/S00092614(03)00543-8
85. Stenrup M, Lindh R, Fdez Galván I (2015) Constrained numerical gradients and composite
gradients: practical tools for geometry optimization and potential energy surface navigation. J
Comput Chem 36(22):1698–1708
86. Suljoti E, Garcia-Diez R, Bokarev SI, Lange KM, Schoch R, Dierker B, Dantz M, Yamamoto
K, Engel N, Atak K, Kuhn O, Bauer M, Rubensson JE, Aziz EF (2013) Direct observation of molecular orbital mixing in a solvated organometallic complex. Angew Chem Int Ed
52(37):9841–9844. https://doi.org/10.1002/anie.201303310, https://onlinelibrary.wiley.com/
doi/abs/10.1002/anie.201303310
87. Tanaka A, Jo T (1994) Resonant 3d, 3p and 3s photoemission in transition metal oxides predicted at 2p threshold. J Phys Soc JPN 63(7):2788–2807
88. Thürmer S, Seidel R, Eberhardt W, Bradforth SE, Winter B (2011) Ultrafast hybridization
screening in Fe3+ aqueous solution. J Am Chem Soc 133(32):12528–12535
89. Van Schooneveld M, DeBeer S (2015) A close look at dose: toward l-edge xas spectral uniformity, dose quantification and prediction of metal ion photoreduction. J Electron Spectrosc
Relat Phenom 198:31–56
90. Wang H, Bokarev SI, Aziz SG, Kühn O (2017) Ultrafast spin-state dynamics in transition-metal
complexes triggered by soft-X-ray light. Phys Rev Lett 118(2):023001
91. Wasinger EC, De Groot FM, Hedman B, Hodgson KO, Solomon EI (2003) L-edge X-ray
absorption spectroscopy of non-heme iron sites: experimental determination of differential
orbital covalency. J Am Chem Soc 125(42):12894–12906
92. Wernet P, Kunnus K, Schreck S, Quevedo W, Kurian R, Techert S, de Groot FM, Odelius M,
Föhlisch A (2012) Dissecting local atomic and intermolecular interactions of transition-metal
ions in solution with selective X-ray spectroscopy. J Phys Chem Lett 3(23):3448–3453
93. Wernet P, Kunnus K, Josefsson I, Rajkovic I, Quevedo W, Beye M, Schreck S, Gruebel S, Scholz
M, Nordlund D, Zhang W, Hartsock RW, Schlotter WF, Turner JJ, Kennedy B, Hennies F, de
Groot FMF, Gaffney KJ, Techert S, Odelius M, Foehlisch A (2015) Orbital-specific mapping
of the ligand exchange dynamics of Fe(CO) 5 in solution. Nature 520(7545):78–81
94. Westre TE, Kennepohl P, DeWitt JG, Hedman B, Hodgson KO, Solomon EI (1997) A multiplet
analysis of Fe K-edge 1s 3d pre-edge features of iron complexes. J Am Chem Soc 119(27):6297–
6314
95. Wilson SA, Kroll T, Decreau RA, Hocking RK, Lundberg M, Hedman B, Hodgson KO,
Solomon EI (2013) Iron L-Edge X-ray absorption spectroscopy of oxy-picket fence porphyrin:
experimental insight into Fe-O 2 bonding. J Am Chem Soc 135(3):1124–1136
96. Yano J, Yachandra V (2014) Mn 4 Ca cluster in photosynthesis: where and how water is oxidized
to dioxygen. Chem Rev 114(8):4175–4205
97. Zobel JP, Nogueira JJ, Gonzalez L (2017) The ipea dilemma in caspt2. Chem Sci 8:1482–1499.
https://doi.org/10.1039/C6SC03759C