Photodeactivation Channels of Transition Metal Complexes …
285
54. Bao JJ, Dong SS, Gagliardi L, Truhlar DG (2018) Automatic selection of an active space
for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. J Chem Theory
Comput 14:2017–2025
55. Wouters S, Bogaerts T, van der Voort P, van Speybroeck V, van Neck D (2014) DMRG-SCF
study of the singlet, triplet, and quintet states of oxo-Mn (salen). J Chem Phys 140:241103
56. Marti KH, Reiher M (2011) New electron correlation theories for transition metal chemistry.
Phys Chem Chem Phys 13:6750–6759
57. Chan GKL, Sharma S (2011) The density matrix renormalization group in quantum chemistry.
Annu Rev Phys Chem 62:465–481
58. Li Manni G, Smart SD, Alavi A (2016) Combining the complete active space self-consistent
field method and the full configuration interaction quantum monte carlo within a superCI framework, with application to challenging metal-porphyrins. J Chem Theory Comput
12:1245–1258
59. Phung QM, Wouters S, Pierloot K (2016) Cumulant approximated second-order perturbation
theory based on the density matrix renormalization group for transition metal complexes: a
benchmark study. J Chem Theory Comput 12:4352–4361
60. Freitag L, Knecht S, Angeli C, Reiher M (2017) Multireference perturbation theory with
cholesky decomposition for the density matrix renormalization group. J Chem Theory Comput
13:451–459
61. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2009) On the relation between
time-dependent and variational density functional theory approaches for the determination of
excitation energies and transition moments. J Chem Phys 130:154102
62. Ziegler T (1991) Approximate density functional theory as a practical tool in molecular
energetics and dynamics. Chem Rev 91:651–667
63. Escudero D, Thiel W (2014) Assessing the density functional theory-based multireference
configuration interaction (DFT/MRCI) method for transition metal complexes. J Chem Phys
140:194105
64. Latouche C, Skouteris D, Palazzetti F, Barone V (2015) TD-DFT benchmark on inorganic
Pt(II) and Ir(III) complexes. J Chem Theory Comput 11:3281–3289
65. Niehaus TA, Hofbeck T, Yersin H (2015) Charge-transfer excited states in phosphorescent
organo-transition metal compounds: a difficult case for time dependent density functional
theory? RSC Adv 5:63318–63329
66. Le Bahers T, Brémond E, Ciofini I, Adamo C (2014) The nature of vertical excited states
of dyes containing metals for DSSC applications: insights from TD-DFT and density based
indexes. Phys Chem Chem Phys 16:14435–14444
67. Fumanal M, Daniel C (2016) Description of excited states in [Re(Imidazole)(CO) 3 (Phen)] +
including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. J Comput Chem 37:2454–2466
68. Georgieva I, Aquino AJA, Trendafilova N, Santos PS, Lischka H (2010) Solvatochromic and
ionochromic effects of Iron(II) bis(1, 10-phenanthroline) dicyano: a theoretical study. Inorg
Chem 49:1634–1646
69. Atkins AJ, González L (2017) Trajectory surface-hopping dynamics including intersystem
crossing in [Ru(bpy) 3 ] 2+ . J Phys Chem Lett 8:3840–3845
70. Atkins AJ, Talotta F, Freitag L, Boggio-Pasqua M, González L (2017) Assessing excited state
energy gaps with time-dependent density functional theory on Ru(II) complexes. J Chem
Theory and Comput 13:4123–4145
71. Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL (2017) Multiconfiguration pair-density functional theory: a new way to treat strongly correlated systems. Acc
Chem Res 50:66–73
72. Sharkas K, Savin A, Jensen HJA, Toulouse J (2012) A multiconfigurational hybrid densityfunctional theory. J Chem Phys 137:044104
73. Grimme S, Waletzke M (1999) A combination of Kohn-Sham density functional theory and
multi-reference configuration interaction methods. J Chem Phys 111:5645
285
54. Bao JJ, Dong SS, Gagliardi L, Truhlar DG (2018) Automatic selection of an active space
for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. J Chem Theory
Comput 14:2017–2025
55. Wouters S, Bogaerts T, van der Voort P, van Speybroeck V, van Neck D (2014) DMRG-SCF
study of the singlet, triplet, and quintet states of oxo-Mn (salen). J Chem Phys 140:241103
56. Marti KH, Reiher M (2011) New electron correlation theories for transition metal chemistry.
Phys Chem Chem Phys 13:6750–6759
57. Chan GKL, Sharma S (2011) The density matrix renormalization group in quantum chemistry.
Annu Rev Phys Chem 62:465–481
58. Li Manni G, Smart SD, Alavi A (2016) Combining the complete active space self-consistent
field method and the full configuration interaction quantum monte carlo within a superCI framework, with application to challenging metal-porphyrins. J Chem Theory Comput
12:1245–1258
59. Phung QM, Wouters S, Pierloot K (2016) Cumulant approximated second-order perturbation
theory based on the density matrix renormalization group for transition metal complexes: a
benchmark study. J Chem Theory Comput 12:4352–4361
60. Freitag L, Knecht S, Angeli C, Reiher M (2017) Multireference perturbation theory with
cholesky decomposition for the density matrix renormalization group. J Chem Theory Comput
13:451–459
61. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2009) On the relation between
time-dependent and variational density functional theory approaches for the determination of
excitation energies and transition moments. J Chem Phys 130:154102
62. Ziegler T (1991) Approximate density functional theory as a practical tool in molecular
energetics and dynamics. Chem Rev 91:651–667
63. Escudero D, Thiel W (2014) Assessing the density functional theory-based multireference
configuration interaction (DFT/MRCI) method for transition metal complexes. J Chem Phys
140:194105
64. Latouche C, Skouteris D, Palazzetti F, Barone V (2015) TD-DFT benchmark on inorganic
Pt(II) and Ir(III) complexes. J Chem Theory Comput 11:3281–3289
65. Niehaus TA, Hofbeck T, Yersin H (2015) Charge-transfer excited states in phosphorescent
organo-transition metal compounds: a difficult case for time dependent density functional
theory? RSC Adv 5:63318–63329
66. Le Bahers T, Brémond E, Ciofini I, Adamo C (2014) The nature of vertical excited states
of dyes containing metals for DSSC applications: insights from TD-DFT and density based
indexes. Phys Chem Chem Phys 16:14435–14444
67. Fumanal M, Daniel C (2016) Description of excited states in [Re(Imidazole)(CO) 3 (Phen)] +
including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. J Comput Chem 37:2454–2466
68. Georgieva I, Aquino AJA, Trendafilova N, Santos PS, Lischka H (2010) Solvatochromic and
ionochromic effects of Iron(II) bis(1, 10-phenanthroline) dicyano: a theoretical study. Inorg
Chem 49:1634–1646
69. Atkins AJ, González L (2017) Trajectory surface-hopping dynamics including intersystem
crossing in [Ru(bpy) 3 ] 2+ . J Phys Chem Lett 8:3840–3845
70. Atkins AJ, Talotta F, Freitag L, Boggio-Pasqua M, González L (2017) Assessing excited state
energy gaps with time-dependent density functional theory on Ru(II) complexes. J Chem
Theory and Comput 13:4123–4145
71. Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL (2017) Multiconfiguration pair-density functional theory: a new way to treat strongly correlated systems. Acc
Chem Res 50:66–73
72. Sharkas K, Savin A, Jensen HJA, Toulouse J (2012) A multiconfigurational hybrid densityfunctional theory. J Chem Phys 137:044104
73. Grimme S, Waletzke M (1999) A combination of Kohn-Sham density functional theory and
multi-reference configuration interaction methods. J Chem Phys 111:5645