Hexacene, 73, 117
Hexatriene, 70, 116
Hilbert space, 28, 227, 248, 290, 433
Hohenberg–Kohn theorems, 428
Homogeneous electron gas (HEG), 133, 149
Hugenholtz diagrams, 22
Hydrogen, 37, 105, 114, 136, 164, 171, 191,
364, 465
Hydroxybenzofuranbenzoxazole (HBBO), 366
Hydroxyphenylbenzoxazole (HBO), 365
Hydroxyquinoline, 435
I
Icosacene, 117
Imidazole, 116, 435
Indole, 435
Intersystem crossings (ISC), 377, 379, 384
ultra-fast, 401
Ionization, 331
potentials (IP), 86, 139, 153, 157, 241, 297,
320
Ir(III) phenyl pyridines, 377, 385
J
Jacob’s ladder, functionals, 6
Jahn–Teller (JT) effects, 382
Jellium-with-a-gap model, 207
K
Ketene, 461, 470
Kohn–Sham density functional theory
(KS-DFT), 5, 62, 154
Kohn–Sham formalism, 98
Kohn–Sham gap, 189, 196
Kohn–Sham orbitals, 31, 45, 51, 194, 197, 204,
249, 256
Koopmans’ theorem, 153
Krylov space techniques, 13
Kynurenine, 435
L
Li 2 , 137
Ligand field theory (LFT), 321
Ligand-to-ligand-charge-transfer (LLCT), 385,
389
LiH, 137
Linear response (LR) theory, 1, 11, 193,
301, 456
Liouville space, 28, 290
Liouville–von Neumann equation, 308
Local density approximation (LDA), 1, 239
Localizer, 42
Long-range corrected (LRC) kernel, 201
L€ owdin–Shull function, 133, 142, 163
Luminescence decay, ultra-fast, 405
M
Many-body perturbation theory (MBPT), 1,
3, 15
Mask function absorbers (MFAs), 252
Mask method, 260
Maximum overlap method (MOM), 295
Metal trifluorides, 384
Metal-centered (MC) states, 377
Metal-to-ligand charge-transfer (MLCT), 377
N-Methylacetamide (NMA), 297
N-Methylformamide dimer, 435, 436
Methylimine, 461
Minimum energy conical intersection (MECI),
118
Mott–Wannier excitons, 187
Multiconfiguration quasi-degenerate
perturbation theory (MCQDPT), 382
Multiconfigurational self-consistent-field
(MCSCF), 273, 314
Multiplet ligand-field theory (MLFT), 321
Multireference configuration interaction
(MRCI), 104, 277, 353, 447
with single and double excitations
(MRCISD), 448
Multireference coupled cluster (MRCC)
methods, 314
Multireference Møller–Plesset perturbation
theory (MRMP), 329
Multireference perturbation theory
(MRPT), 277
N
Nanoquanta approximation, 40
Nanoquanta kernel, 205
Naphthalene, 70, 72, 117
Natural occupation numbers, 127
Natural spin orbitals, 127
Natural transition orbitals (NTO), 68
Newton–Raphson (NR) algorithm, 315
Nonacene, 117
Nonadiabatic couplings, 425
Nonadiabatic dynamics, 415, 419
Index
479
Hexatriene, 70, 116
Hilbert space, 28, 227, 248, 290, 433
Hohenberg–Kohn theorems, 428
Homogeneous electron gas (HEG), 133, 149
Hugenholtz diagrams, 22
Hydrogen, 37, 105, 114, 136, 164, 171, 191,
364, 465
Hydroxybenzofuranbenzoxazole (HBBO), 366
Hydroxyphenylbenzoxazole (HBO), 365
Hydroxyquinoline, 435
I
Icosacene, 117
Imidazole, 116, 435
Indole, 435
Intersystem crossings (ISC), 377, 379, 384
ultra-fast, 401
Ionization, 331
potentials (IP), 86, 139, 153, 157, 241, 297,
320
Ir(III) phenyl pyridines, 377, 385
J
Jacob’s ladder, functionals, 6
Jahn–Teller (JT) effects, 382
Jellium-with-a-gap model, 207
K
Ketene, 461, 470
Kohn–Sham density functional theory
(KS-DFT), 5, 62, 154
Kohn–Sham formalism, 98
Kohn–Sham gap, 189, 196
Kohn–Sham orbitals, 31, 45, 51, 194, 197, 204,
249, 256
Koopmans’ theorem, 153
Krylov space techniques, 13
Kynurenine, 435
L
Li 2 , 137
Ligand field theory (LFT), 321
Ligand-to-ligand-charge-transfer (LLCT), 385,
389
LiH, 137
Linear response (LR) theory, 1, 11, 193,
301, 456
Liouville space, 28, 290
Liouville–von Neumann equation, 308
Local density approximation (LDA), 1, 239
Localizer, 42
Long-range corrected (LRC) kernel, 201
L€ owdin–Shull function, 133, 142, 163
Luminescence decay, ultra-fast, 405
M
Many-body perturbation theory (MBPT), 1,
3, 15
Mask function absorbers (MFAs), 252
Mask method, 260
Maximum overlap method (MOM), 295
Metal trifluorides, 384
Metal-centered (MC) states, 377
Metal-to-ligand charge-transfer (MLCT), 377
N-Methylacetamide (NMA), 297
N-Methylformamide dimer, 435, 436
Methylimine, 461
Minimum energy conical intersection (MECI),
118
Mott–Wannier excitons, 187
Multiconfiguration quasi-degenerate
perturbation theory (MCQDPT), 382
Multiconfigurational self-consistent-field
(MCSCF), 273, 314
Multiplet ligand-field theory (MLFT), 321
Multireference configuration interaction
(MRCI), 104, 277, 353, 447
with single and double excitations
(MRCISD), 448
Multireference coupled cluster (MRCC)
methods, 314
Multireference Møller–Plesset perturbation
theory (MRMP), 329
Multireference perturbation theory
(MRPT), 277
N
Nanoquanta approximation, 40
Nanoquanta kernel, 205
Naphthalene, 70, 72, 117
Natural occupation numbers, 127
Natural spin orbitals, 127
Natural transition orbitals (NTO), 68
Newton–Raphson (NR) algorithm, 315
Nonacene, 117
Nonadiabatic couplings, 425
Nonadiabatic dynamics, 415, 419
Index
479