BBB1K functional, 484
B1B95 functional, 461, 484
benzene, aromaticity, 102, 137, 139, 253,
307–8, 361
B88 functional, 463
B98 functional, 461, 464
BH&H-LYP functional, 483
blackbody radiation, 86–91, 165
B1LYP functional, 484
B3LYP functional, 460, 465, 467–8, 475–6,
478, 482, 485, 493
B88LYP (B88-LYP) functional, 463
Bohr atom, 86, 97, 165
Bohr, N., 95
Boltzmann, 6, 66, 78, 92, 93, 296, 301, 323,
325, 524
Boltzmann, Maxwell-, 92
bond
display in graphical used interfaces, 61
importance of concept to molecular
mechanics, 46
order, 133, 141–3, 166, 337–59, 426–31,
487–91
bond dissociation energy, 259, 479
bond energy and enthalpy, 269, 279, 294–5,
298, 300, 478, 546
bond integral (resonance integral), 127–8, 166
Born interpretation of the wavefunction, 101,
104
Born, M., 22
Born-Oppenheimer approximation, 21–3, 39
Born-Oppenheimer surface, 23
bosons, 181
Boys localization, 541, 544, 546
Boys, use of Gaussians, 236
B2PLYP functional, 466
B3PW91 functional, 465, 483
1,4-butanediyl (tetramethylene), 535, 537,
539–43
C
canonical molecular orbitals, 105
CASPT2, 291, 543, 579
CASPT2N, 274, 543, 545, 579–80
CASSCF (complete active space SCF), 259,
273–4, 278, 539–47, 553, 564, 567, 581
CASSCF calculation, 539–47, 553
cavitation, 525–6
Cayley, A., 108
CBS-APNO, 311–14, 320, 478–9, 532–4
CBS-4M, 311–14, 322, 480, 533
CBS-Q, 280, 311, 480
CBS-QB3, 311–14, 320–2, 326–7, 329, 479,
482–4, 533
charge, atomic, 133, 142–3, 177–8, 345, 347–8,
358, 429–30, 489–90, 505, 507, 512
charge density function (D), 354, 446
CHARMM, CHARMm (molecular mechanics
forcefields), 65
chemical accuracy, 309, 401, 533
chemical potential, 498–9, 501, 503
C 2 H 5 F, 523, 534
CH 2 FCOOH, pKa, 533–4
chloromethane
continuum solvation, 524
microsolvation, 524, 527
CH 3 NC to CH 3 CN, 268, 302, 327–8, 419, 482
classical physics, 85, 88, 90, 95
closed-shell, 136, 182–4, 188, 198, 209, 214,
222, 232, 244, 247, 258, 260, 262, 291,
342, 348–9, 363, 448, 452, 454, 480, 495
CNDO, 394, 397–10, 404–5, 409, 437
coefficient matrix, 124, 216, 224–5, 227, 231
complete active space SCF (CASSCF), 259,
273–4, 537–547, 553
complete basis set methods (CBS methods),
250, 260, 310–12, 326
condensed Fukui functions, 504–6, 509
conductor-like PCM (CPCM), 527
configuration function, 272
configuration interaction, 232, 258–9, 261,
269–80, 373
configuration state function, 272
consumption of energy, 4
correction factors for vibrational frequencies,
259, 335, 424, 485
correlation-consistent basis sets, 239, 251, 551
COSMO, 525–7, 531
COSMOlogic, 527
COSMO-RS, 526–7, 531
cost-effectiveness of PCs, 5
Coulomb integral, 127, 166
Coulson, C.A., 120, 297, 372, 392
coupled-cluster method, 261, 269–80,
311, 373
CPCM (conductor-like PCM), 527, 531, 533
curvature, of potential energy surface, 24,
28, 33
cyclobutadiene, antiaromaticity, 137, 141,
307, 338
cyclopentane, -methyl, 330, 331
cyclopentane, 542, 543, 544, 545, 571
cyclopentane, bond energy, 543–546
cyclopropane, 56, 172, 302, 305, 307, 330, 331,
494, 536, 537, 538656 Index