216
M. Lundberg and M. G. Delcey
60. Maganas D, DeBeer S, Neese F (2014) Restricted open-shell configuration interaction cluster
calculations of the L-Edge X-ray absorption study of TiO 2 and CaF 2 solids. Inorg Chem
53(13):6374–6385. https://doi.org/10.1021/ic500197v (pMID: 24871209)
61. Malmqvist PÅ (1986) Calculation of transition density matrices by nonunitary orbital transformations. Int J Quantum Chem 30(4):479–494. https://doi.org/10.1002/qua.560300404
62. Malmqvist PÅ, Rendell A, Roos BO (1990) The restricted active space self-consistent-field
method, implemented with a split graph unitary group approach. J Phys Chem 94(14):5477–
5482. https://doi.org/10.1021/j100377a011
63. Malmqvist PÅ, Roos BO, Schimmelpfennig B (2002) The restricted active space (RAS) state
interaction approach with spin-orbit coupling. Chem Phys Lett 357(3):230–240
64. Malmqvist PÅ, Pierloot K, Shahi ARM, Cramer CJ, Gagliardi L (2008) The restricted active
space followed by second-order perturbation theory method: theory and application to the study
of CuO 2 and Cu 2 O 2 systems. J Chem Phys 128(20):204109
65. Nakata A, Imamura Y, Otsuka T, Nakai H (2006) Time-dependent density functional theory
calculations for core-excited states: assessment of standard exchange-correlation functionals
and development of a novel hybrid functional. J Chem Phys 124(9):094105. https://doi.org/
10.1063/1.2173987
66. Norell J, Jay RM, Hantschmann M, Eckert S, Guo M, Gaffney KJ, Wernet P, Lundberg M,
Föhlisch A, Odelius M (2018) Fingerprints of electronic, spin and structural dynamics from
resonant inelastic soft X-ray scattering in transient photo-chemical species. Phys Chem Chem
Phys 20(10):7243–7253
67. Norman P, Dreuw A (2018) Simulating X-ray spectroscopies and calculating core-excited states
of molecules. Chem Rev 118(15):7208–7248
68. Penfold TJ, Reinhard M, Rittmann-Frank MH, Tavernelli I, Rothlisberger U, Milne CJ, Glatzel
P, Chergui M (2014) X-ray spectroscopic study of solvent effects on the ferrous and ferric
hexacyanide anions. J Phys Chem A 118(40):9411–9418
69. Pierloot K (2003) The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes. Mol Phys 101(13):2083–2094
70. Pierloot K, Phung QM, Domingo A (2017) Spin state energetics in first-row transition metal
complexes: contribution of (3s3p) correlation and its description by second-order perturbation theory. J Chem Theory Comput 13(2):537–553. https://doi.org/10.1021/acs.jctc.6b01005
(pMID: 28005368)
71. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2014) Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states. J
Chem Phys 141(12):124116
72. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2015) Erratum: restricted active
space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet
states. J Chem Phys 141:124116 (2014)]. J Chem Phys 142(6):069901
73. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2016) Cost and sensitivity of
restricted active-space calculations of metal L-edge X-ray absorption spectra. J Comput Chem
37(5):477–486
74. Preuße M, Bokarev SI, Aziz SG, Kühn O (2016) Towards an ab initio theory for metal L-edge
soft X-ray spectroscopy of molecular aggregates. Struct Dynam 3(6):062601
75. Roemelt M, Maganas D, DeBeer S, Neese F (2013) A combined DFT and restricted open-shell
configuration interaction method including spin-orbit coupling: application to transition metal
L-edge X-ray absorption spectroscopy. J Chem Phys 138(20):204101
76. Roos BO (1980) The complete active space SCF method in a fock-matrix-based super-CI
formulation. Int J Quantum Chem 18(S14):175–189. https://doi.org/10.1002/qua.560180822
77. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2004) Main group atoms and
dimers studied with a new relativistic ANO basis set. J Phys Chem A 108(15):2851–2858
78. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2005) New relativistic ANO
basis sets for transition metal atoms. J Phys Chem A 109(29):6575–6579
79. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2016) Multiconfigurational
quantum chemistry. Wiley, New York
M. Lundberg and M. G. Delcey
60. Maganas D, DeBeer S, Neese F (2014) Restricted open-shell configuration interaction cluster
calculations of the L-Edge X-ray absorption study of TiO 2 and CaF 2 solids. Inorg Chem
53(13):6374–6385. https://doi.org/10.1021/ic500197v (pMID: 24871209)
61. Malmqvist PÅ (1986) Calculation of transition density matrices by nonunitary orbital transformations. Int J Quantum Chem 30(4):479–494. https://doi.org/10.1002/qua.560300404
62. Malmqvist PÅ, Rendell A, Roos BO (1990) The restricted active space self-consistent-field
method, implemented with a split graph unitary group approach. J Phys Chem 94(14):5477–
5482. https://doi.org/10.1021/j100377a011
63. Malmqvist PÅ, Roos BO, Schimmelpfennig B (2002) The restricted active space (RAS) state
interaction approach with spin-orbit coupling. Chem Phys Lett 357(3):230–240
64. Malmqvist PÅ, Pierloot K, Shahi ARM, Cramer CJ, Gagliardi L (2008) The restricted active
space followed by second-order perturbation theory method: theory and application to the study
of CuO 2 and Cu 2 O 2 systems. J Chem Phys 128(20):204109
65. Nakata A, Imamura Y, Otsuka T, Nakai H (2006) Time-dependent density functional theory
calculations for core-excited states: assessment of standard exchange-correlation functionals
and development of a novel hybrid functional. J Chem Phys 124(9):094105. https://doi.org/
10.1063/1.2173987
66. Norell J, Jay RM, Hantschmann M, Eckert S, Guo M, Gaffney KJ, Wernet P, Lundberg M,
Föhlisch A, Odelius M (2018) Fingerprints of electronic, spin and structural dynamics from
resonant inelastic soft X-ray scattering in transient photo-chemical species. Phys Chem Chem
Phys 20(10):7243–7253
67. Norman P, Dreuw A (2018) Simulating X-ray spectroscopies and calculating core-excited states
of molecules. Chem Rev 118(15):7208–7248
68. Penfold TJ, Reinhard M, Rittmann-Frank MH, Tavernelli I, Rothlisberger U, Milne CJ, Glatzel
P, Chergui M (2014) X-ray spectroscopic study of solvent effects on the ferrous and ferric
hexacyanide anions. J Phys Chem A 118(40):9411–9418
69. Pierloot K (2003) The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes. Mol Phys 101(13):2083–2094
70. Pierloot K, Phung QM, Domingo A (2017) Spin state energetics in first-row transition metal
complexes: contribution of (3s3p) correlation and its description by second-order perturbation theory. J Chem Theory Comput 13(2):537–553. https://doi.org/10.1021/acs.jctc.6b01005
(pMID: 28005368)
71. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2014) Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states. J
Chem Phys 141(12):124116
72. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2015) Erratum: restricted active
space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet
states. J Chem Phys 141:124116 (2014)]. J Chem Phys 142(6):069901
73. Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M (2016) Cost and sensitivity of
restricted active-space calculations of metal L-edge X-ray absorption spectra. J Comput Chem
37(5):477–486
74. Preuße M, Bokarev SI, Aziz SG, Kühn O (2016) Towards an ab initio theory for metal L-edge
soft X-ray spectroscopy of molecular aggregates. Struct Dynam 3(6):062601
75. Roemelt M, Maganas D, DeBeer S, Neese F (2013) A combined DFT and restricted open-shell
configuration interaction method including spin-orbit coupling: application to transition metal
L-edge X-ray absorption spectroscopy. J Chem Phys 138(20):204101
76. Roos BO (1980) The complete active space SCF method in a fock-matrix-based super-CI
formulation. Int J Quantum Chem 18(S14):175–189. https://doi.org/10.1002/qua.560180822
77. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2004) Main group atoms and
dimers studied with a new relativistic ANO basis set. J Phys Chem A 108(15):2851–2858
78. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2005) New relativistic ANO
basis sets for transition metal atoms. J Phys Chem A 109(29):6575–6579
79. Roos BO, Lindh R, Malmqvist PÅ, Veryazov V, Widmark PO (2016) Multiconfigurational
quantum chemistry. Wiley, New York