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Index ! (comments in input), 7 ***, 30 , (comma), 7 ---, 7, 31 ; (end of input record), 7 ACCURACY, 106, 142 ACPF, 154 ACTIVE, 312 ADD, 259, 298, 329, 375 ALTERN, 285 ANGULAR, 112 AOINT, 84 AQCC, 154 arrays, 12 Atomic mass, 67 BASIS, 71 basis cartesian, 70 spherical harmonic, 70 basis set, 69 contraction, 77 even tempered, 75 individual atoms, 73 primitive, 74 BCCD, 183 BMAT, 310 BRUECKNER, 183 CANONICAL, 137 CANORB, 137 CASPROJ, 284 CASSCF, 129, 280 CASVB, 280 CCSD, 182 CCSD, 148, 182 CCSD(T), 182 CCSD-F12, 228 CEPA, 154 CHARGE, 18 CHECK, 182, 188 CI, 148 CI, 148 CI-PRO, 148 CIS, 193 CIS, 193 CISD, 184 CISD, 148 CIWEIGHTS, 288 459 CLEAR, 57 CLEARALL, 57 CLOSED, 19, 101, 131, 149 Cluster correction, 163 COEFFS, 286 COMPRESS, 84 CON, 133, 152, 282 CONFIG, 139 CONICAL, 318 COORD, 310 coordinates, 310 B-matrix, 310 cartesian, 310 natural internal, 310 Z-Matrix, 310 COPT, 143 CORE, 19, 125, 149, 244 COSMO, 370 Cowan-Griffin, 264 CPHF, 179 CPMCSCF, 145 CPP, 82 CPROP, 193 CRD, 65 CRIT, 284 CUBE, 265 CUT, 316 Darwin, 264 DATA, 16, 44 Davidson correction, 163 DDR, 271 DELETE, 43, 260 DELOCAL, 125 DELSTRUC, 287 DEMC, 300 DENSITY, 19, 109, 127, 257, 259, 261 Density fitting, 93 Density matrices, 19 DF-LMP2, 223 DF-MP2, 180 DF-MP2-F12, 228 DF-RKS, 108 DF-RMP2-F12, 228 DF-UKS, 108 DFT, 108 DFTBLOCK, 110 DFTDUMP, 110 DFTFACTOR, 109
INDEX 460 DFTTHRESH, 109 Difference gradients, 145 Diabatization, 274 DIIS, 144, 184 DIP, 262 DIP+, 262 dipole field, 262 DIRECT, 85, 107 DISPCORR, 122 dispersion correction, 122 distributed multipole analysis, 258 DM, 141, 157, 179, 185 DMA, 259 DO, 32 DO loops, 32 DONT, 140 dual basis sets, 187 DUMMY, 67 Dummy-centres (Q,X), 62 DUMP, 245 ECP library, 79 ECP, 79 effective core potential, 79 ELSEIF, 34 ENDDO, 32 ENDIF, 34 ENDZ, 62 EOM, 188, 224 EOM-CCSD, 188 EOMPAR, 189 EOMPRINT, 190 ERASE, 43 Examples, 25 EXCHANGE, 109 EXPEC, 39, 105, 141, 157 EXPEC2, 141 Expectation values, 39 Explicit correlation, 228 Explicitly correlated methods, 228 Expressions, 10 EXTRA, 376 extrapolate, 343 FCI, 244 FIELD, 262 FIELD+, 262 FILE, 43 Files, 15 FIXORB, 287 FIXSTRUC, 287 FOCK, 127, 156 FORCE, 298 FREEZE, 131 FREQUENCIES, 334 frequencies, 334 energy variables, 336 FROZEN, 19, 130 FULL, 288 Full CI, 244 G1, 171 Gaussian, 65 GDIRECT, 85 GENERAL, 259 GEOMETRY, 61 Geometry files, 66 Writing CRD files, 65 Writing Gaussian input, 65 Writing MOLDEN input, 65 Writing XMol files, 65 XYZ input, 63 Z-matrix, 62 geometry, 61 geometry optimization, 304 automatic, 304 conical intersection, 318 convergence criteria, 306 counterpoise correction, 329 DIIS method, 304, 309 energy variables, 317 quadratic steepest descent method, 304, 310, 317 rational function method, 304, 309 saddle point, 310, 315 transition state, 310, 315 GEXPEC, 39 GOPENMOL, 267 GOTO, 34 GPARAM, 44 GPRINT, 38 gradients, 298 GRADTYP, 298 GRID, 110 GRIDPRINT, 113 GRIDSAVE, 113 GRIDSYM, 113 GRIDTHRESH, 111 GROUP, 125, 287 GTHRESH, 37 GUESS, 283 Help, 24 HESS, 146 HESSELEM, 314
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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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