Nonlinear optical (NLO) properties, 11
Nonlinear spectroscopy, 273
Norbornadiene, 70, 116
Norm-extended optimization (NEO) algorithm,
315
O
Octacene, 117
Octatetraene, 116
Octatriene, 70
Open quantum systems (OQS), 222
Optimized effective potential (OEP), 39, 109
Orbital relaxation, 80
Oxirane, 3, 435
P
Pentacene, 73, 117, 435
Perdew–Zunger self-interaction correction
(SIC), 322
Permanganate anion, 382
Perturbation, 307
PGG kernel, 204
Phase-including natural spinorbitals (PINOs),
125
Phenanthroline, 384
Photochemistry, 1, 3, 415, 447
Photodissociation, 436
Photoelectron angular distributions
(PAD), 331
Photoemission, 219
Plasmon resonances, 223
Polarizable continuum model (PCM), 352
Polarization propagator (PP), 16, 18
Polyacenes, 71, 118
Porphyrin heterodimers, 306
Potential energy surfaces (PESs), 335, 348,
379, 446
Proper response function, 205
PSB3 (penta-2,4-dieniminium), 468
Pt(II) complexes, 397
Pyramidalization, 429, 460, 465, 468
Pyrazine, 435
Pyridine, 116
Pyrrole, 116, 435
Q
Quantum chemical heaven, 6
Quantum chemistry, 377
Quasilocal density approximation (qLDA), 102
Quasiparticle gap, 191, 196, 205
Quasiparticle orbital energies, 320
R
Random-phase approximation (RPA), 187
Range-separated hybrid (RSH), 7
Re(Br)(CO) 3 (bpy), 405
Re(I) carbonyl bipyridines, 377, 390
Re(I) complexes, luminescence, 399
Reduced density matrix functional theory
(RDMFT), 125
time-dependent (TD-RDMFT), 125, 157
Referenced Kohn–Sham (REKS) method, 75,
99, 104
Relativistic contraction/expansion, 381
Relaxation, 79, 165, 221, 264, 300, 351
nonadiabatic, 472
ultra-fast, 384, 404
Relaxed constricted variational DFT (RSCFCV1-DFT) method, 119
Resonances, 219, 222, 331
Restricted active space (RASSCF) method, 314
Restricted open-shell configuration interaction
singles (ROCIS), 321
Restricted open-shell Kohn–Sham (ROKS),
425
Rhodacyclopentadiene, 362
Riboflavin, 435
Ru(bpy) 3
2+ , 404
Runge–Gross theorem, 8
S
Scattering resonances, 223
Second-order algebraic diagrammatic
construction [ADC(2)], 25
Second-order polarization propagator
approximation (SOPPA), 25
Self-consistent field (SCF), 6, 62, 79, 472
Single-determinant Kohn–Sham (SDKS), 425
Single orbital replacement (SOR), 62
Slater–Condon rules, 113, 317, 455
Spin-orbit coupling (SOC), 377, 381
Spin-restricted ensemble-referenced Kohn–
Sham (REKS), 99, 104, 430, 448, 453
Split propagation schemes, 244
Squaraine, 368
State-averaged RASSCF (SA-RASSCF), 314
State-averaged REKS (SA-REKS), 104
Static exchange method (STEX), 295
Superoperator equation-of-motion, 24
480
Index
Nonlinear spectroscopy, 273
Norbornadiene, 70, 116
Norm-extended optimization (NEO) algorithm,
315
O
Octacene, 117
Octatetraene, 116
Octatriene, 70
Open quantum systems (OQS), 222
Optimized effective potential (OEP), 39, 109
Orbital relaxation, 80
Oxirane, 3, 435
P
Pentacene, 73, 117, 435
Perdew–Zunger self-interaction correction
(SIC), 322
Permanganate anion, 382
Perturbation, 307
PGG kernel, 204
Phase-including natural spinorbitals (PINOs),
125
Phenanthroline, 384
Photochemistry, 1, 3, 415, 447
Photodissociation, 436
Photoelectron angular distributions
(PAD), 331
Photoemission, 219
Plasmon resonances, 223
Polarizable continuum model (PCM), 352
Polarization propagator (PP), 16, 18
Polyacenes, 71, 118
Porphyrin heterodimers, 306
Potential energy surfaces (PESs), 335, 348,
379, 446
Proper response function, 205
PSB3 (penta-2,4-dieniminium), 468
Pt(II) complexes, 397
Pyramidalization, 429, 460, 465, 468
Pyrazine, 435
Pyridine, 116
Pyrrole, 116, 435
Q
Quantum chemical heaven, 6
Quantum chemistry, 377
Quasilocal density approximation (qLDA), 102
Quasiparticle gap, 191, 196, 205
Quasiparticle orbital energies, 320
R
Random-phase approximation (RPA), 187
Range-separated hybrid (RSH), 7
Re(Br)(CO) 3 (bpy), 405
Re(I) carbonyl bipyridines, 377, 390
Re(I) complexes, luminescence, 399
Reduced density matrix functional theory
(RDMFT), 125
time-dependent (TD-RDMFT), 125, 157
Referenced Kohn–Sham (REKS) method, 75,
99, 104
Relativistic contraction/expansion, 381
Relaxation, 79, 165, 221, 264, 300, 351
nonadiabatic, 472
ultra-fast, 384, 404
Relaxed constricted variational DFT (RSCFCV1-DFT) method, 119
Resonances, 219, 222, 331
Restricted active space (RASSCF) method, 314
Restricted open-shell configuration interaction
singles (ROCIS), 321
Restricted open-shell Kohn–Sham (ROKS),
425
Rhodacyclopentadiene, 362
Riboflavin, 435
Ru(bpy) 3
2+ , 404
Runge–Gross theorem, 8
S
Scattering resonances, 223
Second-order algebraic diagrammatic
construction [ADC(2)], 25
Second-order polarization propagator
approximation (SOPPA), 25
Self-consistent field (SCF), 6, 62, 79, 472
Single-determinant Kohn–Sham (SDKS), 425
Single orbital replacement (SOR), 62
Slater–Condon rules, 113, 317, 455
Spin-orbit coupling (SOC), 377, 381
Spin-restricted ensemble-referenced Kohn–
Sham (REKS), 99, 104, 430, 448, 453
Split propagation schemes, 244
Squaraine, 368
State-averaged RASSCF (SA-RASSCF), 314
State-averaged REKS (SA-REKS), 104
Static exchange method (STEX), 295
Superoperator equation-of-motion, 24
480
Index