MOLPRO

More documents

Recommendations

Info

CONTENTS xxiii 34.7.8 DESCRIPTION — user defined description . . . . . . . . . . . . . . . 267 34.7.9 Format of cube file . . . . . . . . . . . . . . . . . . . . . . . . . . . . 267 34.8 GOPENMOL — calculate grids for visualization in gOpenMol . . . . . . . . . 267 35 RELATIVISTIC CORRECTIONS 268 35.1 Using the Douglas–Kroll–Hess Hamiltonian . . . . . . . . . . . . . . . . . . . 268 35.2 Example for computing relativistic corrections . . . . . . . . . . . . . . . . . . 269 36 DIABATIC ORBITALS 269 37 NON ADIABATIC COUPLING MATRIX ELEMENTS 271 37.1 The DDR procedure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271 38 QUASI-DIABATIZATION 274 39 THE VB PROGRAM CASVB 280 39.1 Structure of the input . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 280 39.2 Defining the CASSCF wavefunction . . . . . . . . . . . . . . . . . . . . . . . 281 39.2.1 The VBDUMP directive . . . . . . . . . . . . . . . . . . . . . . . . . 281 39.3 Other wavefunction directives . . . . . . . . . . . . . . . . . . . . . . . . . . 281 39.4 Defining the valence bond wavefunction . . . . . . . . . . . . . . . . . . . . . 281 39.4.1 Specifying orbital configurations . . . . . . . . . . . . . . . . . . . . . 281 39.4.2 Selecting the spin basis . . . . . . . . . . . . . . . . . . . . . . . . . . 282 39.5 Recovering CASSCF CI vector and VB wavefunction . . . . . . . . . . . . . . 282 39.6 Saving the VB wavefunction . . . . . . . . . . . . . . . . . . . . . . . . . . . 282 39.7 Specifying a guess . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283 39.7.1 Orbital guess . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283 39.7.2 Guess for structure coefficients . . . . . . . . . . . . . . . . . . . . . . 283 39.7.3 Read orbitals or structure coefficients . . . . . . . . . . . . . . . . . . 283 39.8 Permuting orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 284 39.9 Optimization control . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 284 39.9.1 Optimization criterion . . . . . . . . . . . . . . . . . . . . . . . . . . 284 39.9.2 Number of iterations . . . . . . . . . . . . . . . . . . . . . . . . . . . 284 39.9.3 CASSCF-projected structure coefficients . . . . . . . . . . . . . . . . 284 39.9.4 Saddle-point optimization . . . . . . . . . . . . . . . . . . . . . . . . 284 39.9.5 Defining several optimizations . . . . . . . . . . . . . . . . . . . . . . 285 39.9.6 Multi-step optimization . . . . . . . . . . . . . . . . . . . . . . . . . . 285
CONTENTS xxiv 39.10Point group symmetry and constraints . . . . . . . . . . . . . . . . . . . . . . 285 39.10.1 Symmetry operations . . . . . . . . . . . . . . . . . . . . . . . . . . . 285 39.10.2 The IRREPS keyword . . . . . . . . . . . . . . . . . . . . . . . . . . 285 39.10.3 The COEFFS keyword . . . . . . . . . . . . . . . . . . . . . . . . . . 286 39.10.4 The TRANS keyword . . . . . . . . . . . . . . . . . . . . . . . . . . 286 39.10.5 Symmetry relations between orbitals . . . . . . . . . . . . . . . . . . . 286 39.10.6 The SYMPROJ keyword . . . . . . . . . . . . . . . . . . . . . . . . . 286 39.10.7 Freezing orbitals in the optimization . . . . . . . . . . . . . . . . . . . 287 39.10.8 Freezing structure coefficients in the optimization . . . . . . . . . . . . 287 39.10.9 Deleting structures from the optimization . . . . . . . . . . . . . . . . 287 39.10.10Orthogonality constraints . . . . . . . . . . . . . . . . . . . . . . . . . 287 39.11Wavefunction analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288 39.11.1 Spin correlation analysis . . . . . . . . . . . . . . . . . . . . . . . . . 288 39.11.2 Printing weights of the valence bond structures . . . . . . . . . . . . . 288 39.11.3 Printing weights of the CASSCF wavefunction in the VB basis . . . . . 288 39.12Controlling the amount of output . . . . . . . . . . . . . . . . . . . . . . . . . 289 39.13Further facilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289 39.14Service mode . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289 39.15Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290 40 SPIN-ORBIT-COUPLING 291 40.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291 40.2 Calculation of SO integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291 40.3 Calculation of individual SO matrix elements . . . . . . . . . . . . . . . . . . 292 40.4 Approximations used in calculating spin-orbit integrals and matrix elements . . 292 40.5 Calculation and diagonalization of the entire SO-matrix . . . . . . . . . . . . . 293 40.6 Modifying the unperturbed energies . . . . . . . . . . . . . . . . . . . . . . . 293 40.6.1 Print Options for spin-orbit calculations . . . . . . . . . . . . . . . . . 294 40.6.2 Options for spin-orbit calculations . . . . . . . . . . . . . . . . . . . . 294 40.7 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 295 40.7.1 SO calculation for the S-atom using the BP operator . . . . . . . . . . 295 40.7.2 SO calculation for the I-atom using ECPs . . . . . . . . . . . . . . . . 297
Page 1 and 2: MOLPRO Users Manual Version 2010.1
Page 3 and 4: ii • Møller-Plesset perturbation
Page 5 and 6: iv 3. Explicitly correlated LMP2-F1
Page 7 and 8: vi The original reference to uncont
Page 9 and 10: viii Rangehybrid methods: T. Leinin
Page 11 and 12: CONTENTS x 4.12 Summary of keywords
Page 13 and 14: CONTENTS xii 10.4 Geometry Files .
Page 15 and 16: CONTENTS xiv 16.9.4 Sanity check on
Page 17 and 18: CONTENTS xvi 19.5.1 Defining the st
Page 19 and 20: CONTENTS xviii 20.4 Miscellaneous t
Page 21 and 22: CONTENTS xx 29.6.3 Manually Definin
Page 23: CONTENTS xxii 34.1.5 Printing optio
Page 27 and 28: CONTENTS xxvi 42.2.7 Numerical Hess
Page 29 and 30: CONTENTS xxviii 53 QM/MM INTERFACES
Page 31 and 32: CONTENTS xxx A.3.11 Fedora 13 (32-b
Page 33 and 34: CONTENTS xxxii C.41 THGFL: . . . .
Page 35 and 36: 2 RUNNING MOLPRO 2 of directories o
Page 37 and 38: 2 RUNNING MOLPRO 4 also some parts
Page 39 and 40: 2 RUNNING MOLPRO 6 Note that option
Page 41 and 42: 3 DEFINITION OF MOLPRO INPUT LANGUA
Page 47 and 48: 4 GENERAL PROGRAM STRUCTURE 14 Glob
Page 49 and 50: 4 GENERAL PROGRAM STRUCTURE 16 in d
Page 51 and 52: 4 GENERAL PROGRAM STRUCTURE 18 Tabl
Page 53 and 54: 4 GENERAL PROGRAM STRUCTURE 20 tion
Page 55 and 56: 4 GENERAL PROGRAM STRUCTURE 22 Prog
Page 57 and 58: 4 GENERAL PROGRAM STRUCTURE 24 LCIS
Page 59 and 60: 5 INTRODUCTORY EXAMPLES 26 In the a
Page 61 and 62: 5 INTRODUCTORY EXAMPLES 28 5.7 Proc
Page 63 and 64: 6 PROGRAM CONTROL 30 ***,h2o benchm
Page 65 and 66: 6 PROGRAM CONTROL 32 6.5 Allocating
Page 67 and 68: 6 PROGRAM CONTROL 34 6.7.1 IF state
Page 69 and 70: 6 PROGRAM CONTROL 36 Certain import
Page 71 and 72: 6 PROGRAM CONTROL 38 ZERO ONEINT TW
Page 73 and 74: 6 PROGRAM CONTROL 40 6.13.1 Example
Page 75 and 76:
6 PROGRAM CONTROL 42 Table 5: One-e
Page 77 and 78:
7 FILE HANDLING 44 7.4 DATA The DAT
Page 79 and 80:
8 VARIABLES 46 Numbers: Logicals: S
Page 81 and 82:
8 VARIABLES 48 8.4 System variables
Page 83 and 84:
8 VARIABLES 50 are valid variable d
Page 85 and 86:
8 VARIABLES 52 CM=1.d0/219474.63067
Page 87 and 88:
8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
Page 89 and 90:
8 VARIABLES 56 CHARGE NELEC SPIN CI
Page 91 and 92:
9 TABLES AND PLOTTING 58 8.11 Readi
Page 93 and 94:
9 TABLES AND PLOTTING 60 plotted; i
Page 95 and 96:
10 MOLECULAR GEOMETRY 62 PLANEXZ z-
Page 97 and 98:
10 MOLECULAR GEOMETRY 64 geometry s
Page 99 and 100:
10 MOLECULAR GEOMETRY 66 ***,H2O ge
Page 101 and 102:
10 MOLECULAR GEOMETRY 68 entries. D
Page 103 and 104:
11 BASIS INPUT 70 resolution in exp
Page 105 and 106:
11 BASIS INPUT 72 • The Binning/C
Page 107 and 108:
11 BASIS INPUT 74 The specification
Page 109 and 110:
11 BASIS INPUT 76 the exponents of
Page 111 and 112:
11 BASIS INPUT 78 ***,h2o geom={o;
Page 113 and 114:
12 EFFECTIVE CORE POTENTIALS 80 is
Page 115 and 116:
13 CORE POLARIZATION POTENTIALS 82
Page 117 and 118:
14 INTEGRATION 84 14.1 Sorted integ
Page 119 and 120:
14 INTEGRATION 86 smaller than this
Page 121 and 122:
14 INTEGRATION 88 THR D3EXT THREST
Page 123 and 124:
14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 125 and 126:
14 INTEGRATION 92 Table 7: Default
Page 127 and 128:
15 DENSITY FITTING 94 DF-HF,DF_BASI
Page 129 and 130:
15 DENSITY FITTING 96 LOCFIT F12 LO
Page 131 and 132:
16 THE SCF PROGRAM 98 16 THE SCF PR
Page 133 and 134:
16 THE SCF PROGRAM 100 16.1.4 Optio
Page 135 and 136:
16 THE SCF PROGRAM 102 16.3 Saving
Page 137 and 138:
16 THE SCF PROGRAM 104 r1=1.85,r2=1
Page 139 and 140:
16 THE SCF PROGRAM 106 16.9.1 Level
Page 141 and 142:
17 THE DENSITY FUNCTIONAL PROGRAM 1
Page 143 and 144:
Page 145 and 146:
Page 147 and 148:
Page 149 and 150:
Page 151 and 152:
Page 153 and 154:
Page 155 and 156:
Page 157 and 158:
18 ORBITAL LOCALIZATION 124 geometr
Page 159 and 160:
18 ORBITAL LOCALIZATION 126 GROUP,3
Page 161 and 162:
18 ORBITAL LOCALIZATION 128 18.9 Op
Page 163 and 164:
19 THE MCSCF PROGRAM MULTI 130 f) c
Page 165 and 166:
19 THE MCSCF PROGRAM MULTI 132 19.3
Page 167 and 168:
19 THE MCSCF PROGRAM MULTI 134 WF,6
Page 169 and 170:
Page 171 and 172:
19 THE MCSCF PROGRAM MULTI 138 or C
Page 173 and 174:
Page 175 and 176:
Page 177 and 178:
19 THE MCSCF PROGRAM MULTI 144 icst
Page 179 and 180:
Page 181 and 182:
20 THE CI PROGRAM 148 ***,N2 geomet
Page 183 and 184:
20 THE CI PROGRAM 150 and double ex
Page 185 and 186:
20 THE CI PROGRAM 152 refstat: mxsh
Page 187 and 188:
20 THE CI PROGRAM 154 Default is to
Page 189 and 190:
20 THE CI PROGRAM 156 20.3.8 Restri
Page 191 and 192:
20 THE CI PROGRAM 158 DM and NATORB
Page 193 and 194:
20 THE CI PROGRAM 160 ZERO: THRDLP:
Page 195 and 196:
20 THE CI PROGRAM 162 PAIRS=1: prin
Page 197 and 198:
20 THE CI PROGRAM 164 problem is to
Page 199 and 200:
21 MULTIREFERENCE RAYLEIGH SCHRÖDI
Page 201 and 202:
Page 203 and 204:
Page 205 and 206:
Page 207 and 208:
Page 209 and 210:
22 NEVPT2 CALCULATIONS 176 IHINT=0
Page 211 and 212:
23 MØLLER PLESSET PERTURBATION THE
Page 213 and 214:
23 MØLLER PLESSET PERTURBATION THE
Page 215 and 216:
24 THE CLOSED SHELL CCSD PROGRAM 18
Page 217 and 218:
Page 219 and 220:
Page 221 and 222:
25 EXCITED STATES WITH EQUATION-OF-
Page 223 and 224:
Page 225 and 226:
Page 227 and 228:
Page 229 and 230:
27 THE MRCC PROGRAM OF M. KALLAY (M
Page 231 and 232:
Page 233 and 234:
Page 235 and 236:
28 SMILES 202 This code is not incl
Page 237 and 238:
29 LOCAL CORRELATION TREATMENTS 204
Page 239 and 240:
Page 241 and 242:
Page 243 and 244:
Page 245 and 246:
Page 247 and 248:
Page 249 and 250:
Page 251 and 252:
Page 253 and 254:
Page 255 and 256:
Page 257 and 258:
30 LOCAL METHODS FOR EXCITED STATES
Page 259 and 260:
30 LOCAL METHODS FOR EXCITED STATES
Page 261 and 262:
31 EXPLICITLY CORRELATED METHODS 22
Page 263 and 264:
Page 265 and 266:
Page 267 and 268:
Page 269 and 270:
Page 271 and 272:
Page 273 and 274:
Page 275 and 276:
Page 277 and 278:
32 THE FULL CI PROGRAM 244 32 THE F
Page 279 and 280:
33 SYMMETRY-ADAPTED INTERMOLECULAR
Page 281 and 282:
Page 283 and 284:
Page 285 and 286:
Page 287 and 288:
Page 289 and 290:
34 PROPERTIES AND EXPECTATION VALUE
Page 291 and 292:
Page 293 and 294:
Page 295 and 296:
Page 297 and 298:
Page 299 and 300:
Page 301 and 302:
35 RELATIVISTIC CORRECTIONS 268 •
Page 303 and 304:
36 DIABATIC ORBITALS 270 This proce
Page 305 and 306:
37 NON ADIABATIC COUPLING MATRIX EL
Page 307 and 308:
38 QUASI-DIABATIZATION 274 This cal
Page 309 and 310:
38 QUASI-DIABATIZATION 276 ***,h2s
Page 311 and 312:
38 QUASI-DIABATIZATION 278 ***,h2s
Page 313 and 314:
39 THE VB PROGRAM CASVB 280 39 THE
Page 315 and 316:
39 THE VB PROGRAM CASVB 282 configu
Page 317 and 318:
39 THE VB PROGRAM CASVB 284 be proj
Page 319 and 320:
39 THE VB PROGRAM CASVB 286 The lis
Page 321 and 322:
39 THE VB PROGRAM CASVB 288 This ke
Page 323 and 324:
39 THE VB PROGRAM CASVB 290 to writ
Page 325 and 326:
40 SPIN-ORBIT-COUPLING 292 integral
Page 327 and 328:
40 SPIN-ORBIT-COUPLING 294 40.6.1 P
Page 329 and 330:
40 SPIN-ORBIT-COUPLING 296
Page 331 and 332:
41 ENERGY GRADIENTS 298 41 ENERGY G
Page 333 and 334:
41 ENERGY GRADIENTS 300 state2) and
Page 335 and 336:
41 ENERGY GRADIENTS 302 ZMAT OPT3N
Page 337 and 338:
42 GEOMETRY OPTIMIZATION (OPTG) 304
Page 339 and 340:
Page 341 and 342:
Page 343 and 344:
Page 345 and 346:
Page 347 and 348:
Page 349 and 350:
Page 351 and 352:
Page 353 and 354:
Page 355 and 356:
Page 357 and 358:
Page 359 and 360:
Page 361 and 362:
Page 363 and 364:
Page 365 and 366:
Page 367 and 368:
43 VIBRATIONAL FREQUENCIES (FREQUEN
Page 369 and 370:
Page 371 and 372:
Page 373 and 374:
45 MINIMIZATION OF FUNCTIONS 340 45
Page 375 and 376:
45 MINIMIZATION OF FUNCTIONS 342 **
Page 377 and 378:
46 BASIS SET EXTRAPOLATION 344 extr
Page 379 and 380:
46 BASIS SET EXTRAPOLATION 346 ***,
Page 381 and 382:
46 BASIS SET EXTRAPOLATION 348 46.3
Page 383 and 384:
46 BASIS SET EXTRAPOLATION 350 geom
Page 385 and 386:
47 POTENTIAL ENERGY SURFACES (SURF)
Page 387 and 388:
Page 389 and 390:
Page 391 and 392:
Page 393 and 394:
Page 395 and 396:
48 POLYNOMIAL REPRESENTATIONS (POLY
Page 397 and 398:
49 THE VSCF PROGRAM (VSCF) 364 THER
Page 399 and 400:
50 THE VCI PROGRAM (VCI) 366 CITHR=
Page 401 and 402:
50 THE VCI PROGRAM (VCI) 368 surf,s
Page 403 and 404:
52 THE COSMO MODEL 370 52 THE COSMO
Page 405 and 406:
52 THE COSMO MODEL 372 or using the
Page 407 and 408:
54 THE TDHF AND TDKS PROGRAMS 374 o
Page 409 and 410:
55 ORBITAL MERGING 376 MOVE command
Page 411 and 412:
55 ORBITAL MERGING 378 55.13 Exampl
Page 413 and 414:
56 MATRIX OPERATIONS 380 ***,NO mer
Page 415 and 416:
56 MATRIX OPERATIONS 382 56.2 Loadi
Page 417 and 418:
56 MATRIX OPERATIONS 384 If NATURAL
Page 419 and 420:
56 MATRIX OPERATIONS 386 56.14 Form
Page 421 and 422:
56 MATRIX OPERATIONS 388 ***,h2o ma
Page 423 and 424:
A INSTALLATION GUIDE 390 the result
Page 425 and 426:
A INSTALLATION GUIDE 392 For IA32 L
Page 427 and 428:
A INSTALLATION GUIDE 394 3. If any
Page 429 and 430:
A INSTALLATION GUIDE 396 -gfortran
Page 431 and 432:
A INSTALLATION GUIDE 398 A.3.7 Test
Page 433 and 434:
A INSTALLATION GUIDE 400 --noverbos
Page 435 and 436:
A INSTALLATION GUIDE 402 A.3.12 ope
Page 437 and 438:
A INSTALLATION GUIDE 404 A.3.14 Ins
Page 439 and 440:
B RECENT CHANGES 406 B.1.4 New basi
Page 441 and 442:
B RECENT CHANGES 408 1) · exp(−9
Page 443 and 444:
B RECENT CHANGES 410 B.4 New featur
Page 445 and 446:
B RECENT CHANGES 412 5. Multipole m
Page 447 and 448:
C DENSITY FUNCTIONAL DESCRIPTIONS 4
Page 449 and 450:
Page 451 and 452:
Page 453 and 454:
Page 455 and 456:
Page 457 and 458:
Page 459 and 460:
Page 461 and 462:
Page 463 and 464:
Page 465 and 466:
Page 467 and 468:
+ 9 8 (1 − ζ ) 4/3 C DENSITY FUN
Page 469 and 470:
Page 471 and 472:
Page 473 and 474:
Page 475 and 476:
Page 477 and 478:
Page 479 and 480:
Page 481 and 482:
Page 483 and 484:
Page 485 and 486:
Page 487 and 488:
Page 489 and 490:
D LICENSE INFORMATION 456 D.1 BLAS
Page 491 and 492:
D LICENSE INFORMATION 458 D.3 Boost
Page 493 and 494:
INDEX 460 DFTTHRESH, 109 Difference
Page 495 and 496:
INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
show all

MOLPRO

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?