Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

INDEX 360
nuclear dipole moment, 106
nuclear quadrupole coupling, 68, 69,
233, 242
nuclear shielding, 18, 19, 45, 72, 75,
82, 104, 110, 111, 123, 232,
235, 242, 243, 249
.NUCMOD, 169
.NUCPOT, 168, 169
*NUCREP, 50, 89, 249
.NUMERI, 94, 152
numerical derivatives
coupled cluster, 310
numerical differentiation, 66, 67, 92–
94, 106, 149, 152
numerical gradient, 44, 48, 49, 60,
61
.NUMGD, 310
.NUMHES, 233
.O2SKIP, 284
occupied orbitals, 14
.OCTGRA, 170
.OFFCNT, 183
.OLD TRANSFORMATION, 34, 227
.OLDNORM, 178
.OLSEN, 212, 268
OLYP, 207
.OMEINP, 296
one-electron integral, 137, 159
one-electron properties, 286
excited state
Coupled Cluster, 306
*ONEINT, 50, 89, 111, 167, 177, 249
.OPEN SHELL, 220, 222
open shell, 220
DFT, 201
HF, 200, 222
.OPERAT, 286, 289–291, 293–295, 298–
301, 303, 305, 306, 309
optical rectification, 291
optical rotation, 249
optimal orbital trial vector, 39, 212,
214, 238, 241, 248, 251, 252,
256, 263, 266, 267, 269, 270,
272
.OPTIMAL ORBITAL TRIAL VECTORS, 212
*OPTIMI, 61
*OPTIMIZATION, 199, 203, 210, 215, 223
optimization (f77), 11
*OPTIMIZE, 44, 46, 48–53, 137, 139, 149,
229, 259
.OPTIMIZE, 46, 47, 137
.OPTIONS, 198
.OPTORB, 238, 241, 248, 256, 263
.OPTROT, 233
OPTX, 206
OR, 291
.ORB TRIAL VECTORS, 212
orbital absorption, 210, 212, 214
orbital diagonal Hessian, 263
orbital exponent, 192
orbital Hessian, 211
*ORBITAL INPUT, 35, 199, 211, 214, 228
orbital relaxation, 286
orbital reordering, 218
orbital rotations, 14
orbital trial vector, 214
orbitals, 14
.ORBSFT, 263
.ORBSPC, 263
.ORFREQ, 290, 291
orthonormalization
Gram–Schmidt, 215
symmetric, 217
oscillator strength, 240
Coupled Cluster, 298
excited states