MOLPRO

More documents

Recommendations

Info

34 PROPERTIES AND EXPECTATION VALUES 257 34.1.2 Expectation values (DENSITY) DENSITY [,record.file] [,specifications] If this card is present, the density matrix will be read from record record.file and property expectation values will be calculated. If the specification record.file is omitted, the last dump record is used. Density matrices for specific states can be selected using specifications, as explained in section 4.11. Note that the density matrices are stored in the same record as the orbitals. 34.1.3 Orbital analysis (ORBITAL) ORBITAL [,record.file] [,specifications] If this card is present, the orbitals are read from record record.file and an orbital analysis of the expectation values is printed (the density matrix must also be provided!). If record.file is omitted, the last dump record is used. This is only meaningful for diagonal density matrices (SCF or natural orbitals). Natural orbitals for specific states can be selected using specifications, as explained in section 4.11. 34.1.4 Specification of one-electron operators The required operators are specified by code words. Optionally, the geometry or the nuclear centre at which the operator is computed can be specified. For each operator, an input card of the following form is required: code,centre,x,y,z,,factor code specifies the property. The available operators are given in section 6.13. The other parameters have the following meaning: centre x,y,z factor row number of Z–matrix or atomic symbol defining the centre at which property shall be calculated; if centre≠ 0 you need not read in coordinates. cartesian coordinates of the point (only if centre=0). the operator is multiplied by this factor. The default is factor=1 except for REL. In this cases proper factors for relativistic corrections are used unless factor is given. The two commas before factor are needed to preserve compatibility with Molpro96. 34.1.5 Printing options PRINT,print This card is used to control output, mainly for debugging purposes. print= 0 print> 0 no test output (default) operators are printed.
34 PROPERTIES AND EXPECTATION VALUES 258 34.1.6 Examples The following example computes the dipole quadrupole moments of water and prints an orbital analysis. By default, the origin is at the centre of mass, and this is taken as origin for the quadrupole moments. ***,h2o properties geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input r=1 ang !bond length theta=104 !bond angle hf !do scf calculation property !call property program orbital !read scf orbitals density !read scf density matrix dm !compute dipole moments and print orbital contributions qm !compute quadrupole moments and print orbital contributio {multi;state,2;dm !do full-valence CASSCF natorb,state=1.1 !compute natural orbitals for state 1.1 natorb,state=2.1} !compute natural orbitals for state 2.1 {property !call property program orbital,state=1.1 !read casscf natural orbitals for state 1.1 density,state=1.1 !read casscf density matrix for state 1.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributi {property !call property program orbital,state=2.1 !read casscf natural orbitals for state 2.1 density,state=2.1 !read casscf density matrix for state 2.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributio http://www.molpro.net/info/current/examples/h2o_property.com Alternatively, the dipole and quadrupole moments can be computed directly in the SCF and MCSCF programs, but in this case no orbital contributions are printed: ***,h2o properties geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input r=1 ang !bond length theta=104 !bond angle gexpec,dm,qm !global request of dipole and quadrupole moments hf !do scf calculation {multi;state,2 !do full-valence CASSCF natorb,state=1.1 !compute natural orbitals for state 1.1 natorb,state=2.1} !compute natural orbitals for state 2.1 http://www.molpro.net/info/current/examples/h2o_gexpec1.com 34.2 Distributed multipole analysis Any density matrix can be analysed using the distributed multipole analysis described by Stone, Chem. Phys. Letters (1981), 83, 233. The multipole moments arising from the overlap of each pair of primitives are calculated with respect to the overlap centre, and then shifted to the nearest of a number of multipole sites. By default these comprise all atoms specified in the integral input. However the list of multipole sites can be modified by deleting and/or adding sites, and also by restricting the rank of multipole which may be transferred to any given site. The atomic charges
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 and 24:
CONTENTS xxii 34.1.5 Printing optio
Page 25 and 26:
CONTENTS xxiv 39.10Point group symm
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 43 and 44:
Page 45 and 46:
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: 29 LOCAL CORRELATION TREATMENTS 206
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 277 and 278: 32 THE FULL CI PROGRAM 244 32 THE F
Page 279 and 280: 33 SYMMETRY-ADAPTED INTERMOLECULAR
Page 289: 34 PROPERTIES AND EXPECTATION VALUE
Page 293 and 294: 34 PROPERTIES AND EXPECTATION VALUE
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: 42 GEOMETRY OPTIMIZATION (OPTG) 306
Page 341 and 342:
42 GEOMETRY OPTIMIZATION (OPTG) 308
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?