286
D. Escudero
74. Lyskov I, Kleinschmidt M, Marian CM (2016) Redesign of the DFT/MRCI hamiltonian. J
Chem Phys 144:034104
75. Marian CM (2012) Spin–orbit coupling and intersystem crossing in molecules. WIREs Comput Mol Sci 2:187–203
76. Pauli W (1927) Zur quantenmechanik des magnetischen elektrons. Z Phys 43:601–623
77. Park JW, Shiozaki T (2017) Analytical derivative coupling for multistate CASPT2 theory. J
Chem Theory Comput 13:2561–2570
78. Sand AM, Hoyer CE, Sharkas K, Kidder KM, Lindh R, Truhlar DG, Gagliardi L (2018)
Analytic gradients for complete active space pair-density functional theory. J Chem Theory
Comput 14:126–138
79. Harvey JN, Aschi M, Schwarz H, Koch W (1998) The singlet and triplet state of phenyl cation.
a hybrid approach for locating minimum energy crossing points between non-interacting
potential energy surfaces. Theor Chem Acc 99:95–99
80. Heully JL, Alary F, Boggio-Pasqua M (2009) Spin-orbit effects on the photophysical properties of [Ru(bpy) 3 ] 2+ . J Chem Phys 131:184308
81. Maeda S, Ohno K, Morokuma K (2009) Automated global mapping of minimal energy points
on seams of crossing by the anharmonic downward distortion following method: a case study
of H2CO. J Phys Chem A 113:1704–1710
82. Maeda S, Taketsugu T, Ohno K, Morokuma K (2015) From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry. J Am Chem Soc 137:3433–3445
83. Harabuchi Y, Eng J, Gindensperger E, Taketsugu T, Maeda S, Daniel C (2016) Exploring
the mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide
complexes: key vibrational modes and spin-vibronic quantum dynamics. J Chem Theory
Comput 12:2335–2345
84. Niu Y, Peng P, Deng C, Gao X, Shuai Z (2010) Theory of excited state decays and optical
spectra: application to polyatomic molecules. J Phys Chem A 114:7817–7831
85. Minaev B, Baryshnikov G, Ågren H (2014) Principles of phosphorescent organic light emitting
devices. Phys Chem Chem Phys 16:1719–1758
86. Minaev B (1999) The singlet-triplet absorption and photodissociation of the HOCl, HOBr,
and HOY molecules calculated by the MCSCF quadratic response method. J Phys Chem A
103:7294–7309
87. Mori K, Goumans TPM, van Lenthe E, Wang F (2014) Predicting phosphorescent lifetimes
and zero-field splitting of organometallic complexes with time-dependent density functional
theory including spin-orbit coupling. Phys Chem Chem Phys 16:14523–14530
88. Peng Q, Niu Y, Shi Q, Gao X, Shuai Z (2013) Correlation function formalism for triplet
excited state decay: combined spin-orbit and nonadiabatic couplings. J Chem Theory Comput
9:1132–1143
89. Etinski M, Tatchen J, Marian CM (2017) Time-dependent approaches for the calculation of
intersystem crossing rates. J Chem Phys 134:154105
90. Kleinschmidt M, van Wüllen C, Marian CM (2015) Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy) 3 : a theoretical study involving multi-reference configuration
interaction wavefunctions. J Chem Phys 142:094301
91. Sousa C, de Graaf C, Rudavskyi A, Broer R, Tatchen J, Etinski M, Marian CM (2013) Ultrafast
deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe (2,
2-bipyridine) 3 ] 2+ . Chem Eur J 19:17541–17551
92. Beck MH, Jäckle A, Worth GA, Meyer HD (2000) The multi-configurational time-dependent
hartree approach: a highly efficient algorithm for propagating wavepackets. Phys Rep
324:1–105
93. Fumanal M, Gindensperger E, Daniel C (2018) Ultrafast intersystem crossing vs internal
conversion in α-diimine transition metal complexes: quantum evidence. J Phys Chem Lett
9:5189–5195
94. Tully JC (1990) Molecular dynamics with electronic transitions. J Chem Phys 93:1061–1071
95. Richter M, Marquetand P, González-Vázquez J, Sola I, González L (2011) SHARC: ab initio
molecular dynamics with surface hopping in the adiabatic representation including arbitrary
couplings. J Chem Theory Comput 7:1253–1258
D. Escudero
74. Lyskov I, Kleinschmidt M, Marian CM (2016) Redesign of the DFT/MRCI hamiltonian. J
Chem Phys 144:034104
75. Marian CM (2012) Spin–orbit coupling and intersystem crossing in molecules. WIREs Comput Mol Sci 2:187–203
76. Pauli W (1927) Zur quantenmechanik des magnetischen elektrons. Z Phys 43:601–623
77. Park JW, Shiozaki T (2017) Analytical derivative coupling for multistate CASPT2 theory. J
Chem Theory Comput 13:2561–2570
78. Sand AM, Hoyer CE, Sharkas K, Kidder KM, Lindh R, Truhlar DG, Gagliardi L (2018)
Analytic gradients for complete active space pair-density functional theory. J Chem Theory
Comput 14:126–138
79. Harvey JN, Aschi M, Schwarz H, Koch W (1998) The singlet and triplet state of phenyl cation.
a hybrid approach for locating minimum energy crossing points between non-interacting
potential energy surfaces. Theor Chem Acc 99:95–99
80. Heully JL, Alary F, Boggio-Pasqua M (2009) Spin-orbit effects on the photophysical properties of [Ru(bpy) 3 ] 2+ . J Chem Phys 131:184308
81. Maeda S, Ohno K, Morokuma K (2009) Automated global mapping of minimal energy points
on seams of crossing by the anharmonic downward distortion following method: a case study
of H2CO. J Phys Chem A 113:1704–1710
82. Maeda S, Taketsugu T, Ohno K, Morokuma K (2015) From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry. J Am Chem Soc 137:3433–3445
83. Harabuchi Y, Eng J, Gindensperger E, Taketsugu T, Maeda S, Daniel C (2016) Exploring
the mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide
complexes: key vibrational modes and spin-vibronic quantum dynamics. J Chem Theory
Comput 12:2335–2345
84. Niu Y, Peng P, Deng C, Gao X, Shuai Z (2010) Theory of excited state decays and optical
spectra: application to polyatomic molecules. J Phys Chem A 114:7817–7831
85. Minaev B, Baryshnikov G, Ågren H (2014) Principles of phosphorescent organic light emitting
devices. Phys Chem Chem Phys 16:1719–1758
86. Minaev B (1999) The singlet-triplet absorption and photodissociation of the HOCl, HOBr,
and HOY molecules calculated by the MCSCF quadratic response method. J Phys Chem A
103:7294–7309
87. Mori K, Goumans TPM, van Lenthe E, Wang F (2014) Predicting phosphorescent lifetimes
and zero-field splitting of organometallic complexes with time-dependent density functional
theory including spin-orbit coupling. Phys Chem Chem Phys 16:14523–14530
88. Peng Q, Niu Y, Shi Q, Gao X, Shuai Z (2013) Correlation function formalism for triplet
excited state decay: combined spin-orbit and nonadiabatic couplings. J Chem Theory Comput
9:1132–1143
89. Etinski M, Tatchen J, Marian CM (2017) Time-dependent approaches for the calculation of
intersystem crossing rates. J Chem Phys 134:154105
90. Kleinschmidt M, van Wüllen C, Marian CM (2015) Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy) 3 : a theoretical study involving multi-reference configuration
interaction wavefunctions. J Chem Phys 142:094301
91. Sousa C, de Graaf C, Rudavskyi A, Broer R, Tatchen J, Etinski M, Marian CM (2013) Ultrafast
deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe (2,
2-bipyridine) 3 ] 2+ . Chem Eur J 19:17541–17551
92. Beck MH, Jäckle A, Worth GA, Meyer HD (2000) The multi-configurational time-dependent
hartree approach: a highly efficient algorithm for propagating wavepackets. Phys Rep
324:1–105
93. Fumanal M, Gindensperger E, Daniel C (2018) Ultrafast intersystem crossing vs internal
conversion in α-diimine transition metal complexes: quantum evidence. J Phys Chem Lett
9:5189–5195
94. Tully JC (1990) Molecular dynamics with electronic transitions. J Chem Phys 93:1061–1071
95. Richter M, Marquetand P, González-Vázquez J, Sola I, González L (2011) SHARC: ab initio
molecular dynamics with surface hopping in the adiabatic representation including arbitrary
couplings. J Chem Theory Comput 7:1253–1258