MOLPRO

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INDEX 461 HESSIAN, 146 HESSIAN, 312 hessian, 312, 314 elements, 314 model, 312 numerical, 313 HF,options, 98 HF-SCF, 98 Hints, 1 IF, 34 IF blocks, 34 INACTIVE, 312 INCLUDE, 7, 31 Indexed Variables, 49 INDIVIDUAL, 261 INIT, 377 input format, 7 input structure, 14 Integral-direct, 85 integrals, 83 INTOPT, 144 Intrinsic functions, 11 intrinsic reaction coordinate, 310, 317 Introductory examples, 25 IPOL, 106 IPRINT, 142 IRC, 310, 317 IRREPS, 285 Isotope mass, 67 ITERATIONS, 140 Keywords, 21 KS, 108 KS-SCF, 108 LABEL, 35 LATTICE, 66 LCC2, 224 LIBMOL, 79 libmol, 70 library, 79 LIMIT, 259 LINEAR, 259 LINESEARCH, 316 LOCAL, 137 Local correlation, 204 LOCALI, 124 Localization space, 125 LOCAO, 125 LOCORB, 137 loops, 16 LQUANT, 134 LT-DF-LCC2, 224 Macros in string variables, 48 MASS, 67 Mass-velocity, 264 Matrix operations, 380 MATROP, 380 MAXDAV, 156 MAXITER, 106, 143, 155, 284 MCSCF, 129 MCSCF, 129, 299 MCSCF hessian, 146 MEMORY, 32 Memory allocation, 16 MERGE, 375 METHOD, 309 Minimize, 340 MOLDEN, 65 molpro, 1 Molpro help, 24 Molpro2000, 412 Molpro2002, 411 Molpro2006.1, 410 Molpro2008.1, 409 Molpro2009.1, 408 Molpro98, 413 molpro basis, 71 MOVE, 375 MP2, 178 MP2-F12, 228 MP2-R12, 228 MP3, 178 MP4, 178 MPP, 3 MPP systems, 3 MPPX, 4 Mulliken analysis, 260 MULTI, 129 MULTI, 129 multireference PT, 176 NACM, 145, 300 NACME, 145, 271 NATORB, 136, 157, 186 Natural Bond Orbital analysis, 261 NBO, 124, 261 NELEC, 18 NEVPT2, 176 NOCASPROJ, 284 NOCHECK, 182, 188 NOENEST, 106 NOEXC, 154 NOEXTRA, 140
INDEX 462 NOGPRINT, 38 NOGRIDSAVE, 113 NOGRIDSYM, 113 Non-adiabatic coupling, 145, 271, 274 NONLINEAR, 144 NONUCLEAR, 259 NOORDER, 126 NOPAIR, 154 NOSINGLE, 154 NOSYMPROJ, 286 NUMERICAL, 301, 315 Numerical gradients, 301 NUMHES, 313 OCC, 19, 101, 125, 130, 149, 244 OFFDIAG, 126 OFFSET, 376 OPEN, 101 OPTG, 304 OPTIM, 285 OPTION, 158, 175, 317 ORB, 283 ORBIT, 244 ORBITAL, 19, 102, 124, 127, 135, 150, 257, 299, 375 orbital localization, 124 orbital manipulation, 375 orbital spaces, 19 Orbitals, 19 orbitals closed CI, 149 MCSCF, 131 closed shell, 19 core, 19 CI, 149 FCI, 244 frozen, 19 MCSCF, 130, 131 internal, 19 CI, 149 occupied, 19 CI, 149 FCI, 244 MCSCF, 130 ORBPERM, 284 ORBPRINT, 106, 142 ORBREL, 286 ORTH, 107, 287, 377 ORTHCON, 287 PAIR, 153 PAIRS, 154, 287 Parallel, 3 PARAM, 159 Plotting, 65 Polarizabilities, 179 POLARIZABILITY, 105 POLY, 362 Polynomial representations, 362 POP, 260 population analysis, 260, 261 POTENTIAL, 110 Potential energy surfaces, 351 PRINT, 128, 142, 160, 245, 257, 289, 318, 377, 386 PROC, 35 Procedures, 35 program structure, 14 PROJECT, 155, 376 properties, 256 CI, 157 MCSCF, 141 PROPERTY, 256 pseudopotential, 79 PSPACE, 134, 156 PUNCH, 44 PUT, 65 QCI, 183 QCI, 148 QM/MM, 373 QUAD, 262 QUAD+, 262 quadrupole field, 262 RADIAL, 111 RADIUS, 260 RANGEHYBRID, 110 reaction path, 310, 317 READ, 283 READPUN, 15 READVAR, 58 records, 15 REF, 150 References, v REFSTATE, 153 REL, 264 Relativistic corrections, 264 RELAX, 188 RESTART, 16, 31 RESTRICT, 132, 152 RHF, 98 RHF-SCF, 98 RI-MP2, 180 RKS, 108
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MOLPRO Users Manual Version 2010.1
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ii • Møller-Plesset perturbation
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iv 3. Explicitly correlated LMP2-F1
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vi The original reference to uncont
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viii Rangehybrid methods: T. Leinin
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CONTENTS x 4.12 Summary of keywords
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CONTENTS xii 10.4 Geometry Files .
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CONTENTS xiv 16.9.4 Sanity check on
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CONTENTS xvi 19.5.1 Defining the st
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CONTENTS xviii 20.4 Miscellaneous t
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CONTENTS xx 29.6.3 Manually Definin
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CONTENTS xxii 34.1.5 Printing optio
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CONTENTS xxiv 39.10Point group symm
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CONTENTS xxvi 42.2.7 Numerical Hess
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CONTENTS xxviii 53 QM/MM INTERFACES
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CONTENTS xxx A.3.11 Fedora 13 (32-b
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CONTENTS xxxii C.41 THGFL: . . . .
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2 RUNNING MOLPRO 2 of directories o
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2 RUNNING MOLPRO 4 also some parts
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2 RUNNING MOLPRO 6 Note that option
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3 DEFINITION OF MOLPRO INPUT LANGUA
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4 GENERAL PROGRAM STRUCTURE 14 Glob
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4 GENERAL PROGRAM STRUCTURE 16 in d
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4 GENERAL PROGRAM STRUCTURE 18 Tabl
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4 GENERAL PROGRAM STRUCTURE 20 tion
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4 GENERAL PROGRAM STRUCTURE 22 Prog
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4 GENERAL PROGRAM STRUCTURE 24 LCIS
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5 INTRODUCTORY EXAMPLES 26 In the a
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5 INTRODUCTORY EXAMPLES 28 5.7 Proc
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6 PROGRAM CONTROL 30 ***,h2o benchm
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6 PROGRAM CONTROL 32 6.5 Allocating
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6 PROGRAM CONTROL 34 6.7.1 IF state
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6 PROGRAM CONTROL 36 Certain import
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6 PROGRAM CONTROL 38 ZERO ONEINT TW
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6 PROGRAM CONTROL 40 6.13.1 Example
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6 PROGRAM CONTROL 42 Table 5: One-e
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7 FILE HANDLING 44 7.4 DATA The DAT
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8 VARIABLES 46 Numbers: Logicals: S
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8 VARIABLES 48 8.4 System variables
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8 VARIABLES 50 are valid variable d
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8 VARIABLES 52 CM=1.d0/219474.63067
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8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
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8 VARIABLES 56 CHARGE NELEC SPIN CI
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9 TABLES AND PLOTTING 58 8.11 Readi
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9 TABLES AND PLOTTING 60 plotted; i
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10 MOLECULAR GEOMETRY 62 PLANEXZ z-
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10 MOLECULAR GEOMETRY 64 geometry s
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10 MOLECULAR GEOMETRY 66 ***,H2O ge
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10 MOLECULAR GEOMETRY 68 entries. D
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11 BASIS INPUT 70 resolution in exp
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11 BASIS INPUT 72 • The Binning/C
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11 BASIS INPUT 74 The specification
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11 BASIS INPUT 76 the exponents of
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11 BASIS INPUT 78 ***,h2o geom={o;
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12 EFFECTIVE CORE POTENTIALS 80 is
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13 CORE POLARIZATION POTENTIALS 82
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14 INTEGRATION 84 14.1 Sorted integ
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14 INTEGRATION 86 smaller than this
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14 INTEGRATION 88 THR D3EXT THREST
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14 INTEGRATION 90 THRQ2 LMP2 THRAO
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14 INTEGRATION 92 Table 7: Default
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15 DENSITY FITTING 94 DF-HF,DF_BASI
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15 DENSITY FITTING 96 LOCFIT F12 LO
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16 THE SCF PROGRAM 98 16 THE SCF PR
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16 THE SCF PROGRAM 100 16.1.4 Optio
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16 THE SCF PROGRAM 102 16.3 Saving
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16 THE SCF PROGRAM 104 r1=1.85,r2=1
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16 THE SCF PROGRAM 106 16.9.1 Level
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17 THE DENSITY FUNCTIONAL PROGRAM 1
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18 ORBITAL LOCALIZATION 124 geometr
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18 ORBITAL LOCALIZATION 126 GROUP,3
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18 ORBITAL LOCALIZATION 128 18.9 Op
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19 THE MCSCF PROGRAM MULTI 130 f) c
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19 THE MCSCF PROGRAM MULTI 132 19.3
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19 THE MCSCF PROGRAM MULTI 134 WF,6
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19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 144 icst
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20 THE CI PROGRAM 148 ***,N2 geomet
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20 THE CI PROGRAM 150 and double ex
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20 THE CI PROGRAM 152 refstat: mxsh
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20 THE CI PROGRAM 154 Default is to
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20 THE CI PROGRAM 156 20.3.8 Restri
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20 THE CI PROGRAM 158 DM and NATORB
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20 THE CI PROGRAM 160 ZERO: THRDLP:
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20 THE CI PROGRAM 162 PAIRS=1: prin
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20 THE CI PROGRAM 164 problem is to
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21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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22 NEVPT2 CALCULATIONS 176 IHINT=0
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23 MØLLER PLESSET PERTURBATION THE
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23 MØLLER PLESSET PERTURBATION THE
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24 THE CLOSED SHELL CCSD PROGRAM 18
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25 EXCITED STATES WITH EQUATION-OF-
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27 THE MRCC PROGRAM OF M. KALLAY (M
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28 SMILES 202 This code is not incl
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29 LOCAL CORRELATION TREATMENTS 204
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30 LOCAL METHODS FOR EXCITED STATES
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30 LOCAL METHODS FOR EXCITED STATES
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31 EXPLICITLY CORRELATED METHODS 22
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32 THE FULL CI PROGRAM 244 32 THE F
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33 SYMMETRY-ADAPTED INTERMOLECULAR
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34 PROPERTIES AND EXPECTATION VALUE
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35 RELATIVISTIC CORRECTIONS 268 •
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36 DIABATIC ORBITALS 270 This proce
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37 NON ADIABATIC COUPLING MATRIX EL
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38 QUASI-DIABATIZATION 274 This cal
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38 QUASI-DIABATIZATION 276 ***,h2s
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38 QUASI-DIABATIZATION 278 ***,h2s
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39 THE VB PROGRAM CASVB 280 39 THE
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39 THE VB PROGRAM CASVB 282 configu
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39 THE VB PROGRAM CASVB 284 be proj
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39 THE VB PROGRAM CASVB 286 The lis
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39 THE VB PROGRAM CASVB 288 This ke
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39 THE VB PROGRAM CASVB 290 to writ
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40 SPIN-ORBIT-COUPLING 292 integral
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40 SPIN-ORBIT-COUPLING 294 40.6.1 P
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40 SPIN-ORBIT-COUPLING 296
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41 ENERGY GRADIENTS 298 41 ENERGY G
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41 ENERGY GRADIENTS 300 state2) and
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41 ENERGY GRADIENTS 302 ZMAT OPT3N
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42 GEOMETRY OPTIMIZATION (OPTG) 304
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43 VIBRATIONAL FREQUENCIES (FREQUEN
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45 MINIMIZATION OF FUNCTIONS 340 45
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45 MINIMIZATION OF FUNCTIONS 342 **
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46 BASIS SET EXTRAPOLATION 344 extr
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46 BASIS SET EXTRAPOLATION 346 ***,
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46 BASIS SET EXTRAPOLATION 348 46.3
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46 BASIS SET EXTRAPOLATION 350 geom
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47 POTENTIAL ENERGY SURFACES (SURF)
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48 POLYNOMIAL REPRESENTATIONS (POLY
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49 THE VSCF PROGRAM (VSCF) 364 THER
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50 THE VCI PROGRAM (VCI) 366 CITHR=
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50 THE VCI PROGRAM (VCI) 368 surf,s
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52 THE COSMO MODEL 370 52 THE COSMO
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52 THE COSMO MODEL 372 or using the
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54 THE TDHF AND TDKS PROGRAMS 374 o
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55 ORBITAL MERGING 376 MOVE command
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55 ORBITAL MERGING 378 55.13 Exampl
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56 MATRIX OPERATIONS 380 ***,NO mer
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56 MATRIX OPERATIONS 382 56.2 Loadi
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56 MATRIX OPERATIONS 384 If NATURAL
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56 MATRIX OPERATIONS 386 56.14 Form
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56 MATRIX OPERATIONS 388 ***,h2o ma
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A INSTALLATION GUIDE 390 the result
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A INSTALLATION GUIDE 392 For IA32 L
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A INSTALLATION GUIDE 394 3. If any
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A INSTALLATION GUIDE 396 -gfortran
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A INSTALLATION GUIDE 398 A.3.7 Test
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A INSTALLATION GUIDE 400 --noverbos
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A INSTALLATION GUIDE 402 A.3.12 ope
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A INSTALLATION GUIDE 404 A.3.14 Ins
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B RECENT CHANGES 406 B.1.4 New basi
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B RECENT CHANGES 408 1) · exp(−9
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Page 493: INDEX 460 DFTTHRESH, 109 Difference
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