Index
A
Absorbing boundaries, 219
Absorption/emission spectroscopies, 377, 385
Absorption/fluorescence crossing point
(AFCP), 348, 355
Acenes, 71, 117
Acetylphenylalaninylamide, 435
Adenine, 435
Adiabatic approximations (AA), 1, 10, 14, 62,
125, 157, 198, 349, 457
Adiabatic local-density approximation
(ALDA), 196, 203, 209, 423
Algebraic diagrammatic construction (ADC),
321, 329, 353, 432
Anthracene, 72, 86, 89
Antisymmetrized product of strongly
orthogonal geminals (APSG), 142
Argon, 209
Asymmetric Fano resonances, 223
Atomic mean field approximation (AMFI), 381
Autoionizing resonances, 223
Azobenzene, 435
Azurin, 305
B
Band gap, 154
Band shapes, 354, 358
Bethe–Salpeter equation (BSE), 15, 22, 185,
320, 329
BH
+ molecules, 137
BODIPY, 359, 363
Bogoliubov–Born–Green–Kirkwood–Yvon
(BBGKY) hierarchy, 158
Bond torsion, double, 452
Bootstrap kernel, 206
Born–Oppenheimer (BO) separation, 383
surfaces, 419
Branching plane vectors, 449
Breit–Pauli (BP), 381, 427
Brillouin corrections, 35
Butadiene, 34, 70, 116
C
Caging effects, 366
Carbon nanotubes, 435
Casida equation, 13
CASPT2, 119, 468
Charge transfer excitations, 45, 120, 157, 200,
300, 322, 335, 425, 456
energies, 86, 97
Charge transfer molecular complexes
(CTMC), 86
Charge transfer multiplet (CTM), 321
Charge transfer optimization, 366, 368
Chebychev polynomial, 309
Chernyak–Mukamel approach, 426
Chromophores, 118, 221, 351, 460
organic electronic, 35, 361
Complete active space self-consistent field
(CASSCF), 38, 109, 141, 314, 426, 447
Complex absorbing potentials (CAPs), 250
Complex polarization propagator (CPP), 307
Complex scaling, 219, 224
Condensed phase, 351
Configuration interaction (CI) equation, 14,
144, 289
Conical intersections, 445, 446, 449
Conjugated compounds, 347
477
A
Absorbing boundaries, 219
Absorption/emission spectroscopies, 377, 385
Absorption/fluorescence crossing point
(AFCP), 348, 355
Acenes, 71, 117
Acetylphenylalaninylamide, 435
Adenine, 435
Adiabatic approximations (AA), 1, 10, 14, 62,
125, 157, 198, 349, 457
Adiabatic local-density approximation
(ALDA), 196, 203, 209, 423
Algebraic diagrammatic construction (ADC),
321, 329, 353, 432
Anthracene, 72, 86, 89
Antisymmetrized product of strongly
orthogonal geminals (APSG), 142
Argon, 209
Asymmetric Fano resonances, 223
Atomic mean field approximation (AMFI), 381
Autoionizing resonances, 223
Azobenzene, 435
Azurin, 305
B
Band gap, 154
Band shapes, 354, 358
Bethe–Salpeter equation (BSE), 15, 22, 185,
320, 329
BH
+ molecules, 137
BODIPY, 359, 363
Bogoliubov–Born–Green–Kirkwood–Yvon
(BBGKY) hierarchy, 158
Bond torsion, double, 452
Bootstrap kernel, 206
Born–Oppenheimer (BO) separation, 383
surfaces, 419
Branching plane vectors, 449
Breit–Pauli (BP), 381, 427
Brillouin corrections, 35
Butadiene, 34, 70, 116
C
Caging effects, 366
Carbon nanotubes, 435
Casida equation, 13
CASPT2, 119, 468
Charge transfer excitations, 45, 120, 157, 200,
300, 322, 335, 425, 456
energies, 86, 97
Charge transfer molecular complexes
(CTMC), 86
Charge transfer multiplet (CTM), 321
Charge transfer optimization, 366, 368
Chebychev polynomial, 309
Chernyak–Mukamel approach, 426
Chromophores, 118, 221, 351, 460
organic electronic, 35, 361
Complete active space self-consistent field
(CASSCF), 38, 109, 141, 314, 426, 447
Complex absorbing potentials (CAPs), 250
Complex polarization propagator (CPP), 307
Complex scaling, 219, 224
Condensed phase, 351
Configuration interaction (CI) equation, 14,
144, 289
Conical intersections, 445, 446, 449
Conjugated compounds, 347
477