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CONTENTS xv 18.5 Localizing AOs(LOCAO) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125 18.6 Selecting the orbital space . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125 18.6.1 Defining the occupied space (OCC) . . . . . . . . . . . . . . . . . . . 125 18.6.2 Defining the core orbitals (CORE) . . . . . . . . . . . . . . . . . . . . 125 18.6.3 Defining groups of orbitals (GROUP, OFFDIAG) . . . . . . . . . . . . 125 18.6.4 Localization between groups (OFFDIAG) . . . . . . . . . . . . . . . . 126 18.7 Ordering of localized orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . 126 18.7.1 No reordering (NOORDER) . . . . . . . . . . . . . . . . . . . . . . . . 126 18.7.2 Ordering using domains (SORT) . . . . . . . . . . . . . . . . . . . . . 126 18.7.3 Defining reference orbitals (REFORB) . . . . . . . . . . . . . . . . . . 127 18.7.4 Selecting the fock matrix (FOCK) . . . . . . . . . . . . . . . . . . . . 127 18.7.5 Selecting a density matrix (DENSITY) . . . . . . . . . . . . . . . . . 127 18.8 Localization thresholds (THRESH) . . . . . . . . . . . . . . . . . . . . . . . . 127 18.9 Options for PM localization (PIPEK) . . . . . . . . . . . . . . . . . . . . . . 128 18.10Printing options (PRINT) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128 19 THE MCSCF PROGRAM MULTI 129 19.1 Structure of the input . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129 19.2 Defining the orbital subspaces . . . . . . . . . . . . . . . . . . . . . . . . . . 130 19.2.1 Occupied orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 19.2.2 Frozen-core orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 19.2.3 Closed-shell orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . 131 19.2.4 Freezing orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131 19.3 Defining the optimized states . . . . . . . . . . . . . . . . . . . . . . . . . . . 131 19.3.1 Defining the state symmetry . . . . . . . . . . . . . . . . . . . . . . . 131 19.3.2 Defining the number of states in the present symmetry . . . . . . . . . 132 19.3.3 Specifying weights in state-averaged calculations . . . . . . . . . . . . 132 19.3.4 Dynamical weighting . . . . . . . . . . . . . . . . . . . . . . . . . . . 132 19.4 Defining the configuration space . . . . . . . . . . . . . . . . . . . . . . . . . 132 19.4.1 Occupation restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . 132 19.4.2 Selecting configurations . . . . . . . . . . . . . . . . . . . . . . . . . 133 19.4.3 Specifying orbital configurations . . . . . . . . . . . . . . . . . . . . . 133 19.4.4 Selecting the primary configuration set . . . . . . . . . . . . . . . . . 134 19.4.5 Projection to specific Λ states in linear molecules . . . . . . . . . . . . 134 19.5 Restoring and saving the orbitals and CI vectors . . . . . . . . . . . . . . . . . 134
CONTENTS xvi 19.5.1 Defining the starting guess . . . . . . . . . . . . . . . . . . . . . . . . 135 19.5.2 Rotating pairs of initial orbitals . . . . . . . . . . . . . . . . . . . . . 135 19.5.3 Saving the final orbitals . . . . . . . . . . . . . . . . . . . . . . . . . 135 19.5.4 Saving the CI vectors and information for a gradient calculation . . . . 136 19.5.5 Natural orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136 19.5.6 Pseudo-canonical orbitals . . . . . . . . . . . . . . . . . . . . . . . . 137 19.5.7 Localized orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137 19.5.8 Diabatic orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137 19.6 Selecting the optimization methods . . . . . . . . . . . . . . . . . . . . . . . . 139 19.6.1 Selecting the CI method . . . . . . . . . . . . . . . . . . . . . . . . . 139 19.6.2 Selecting the orbital optimization method . . . . . . . . . . . . . . . . 140 19.6.3 Disabling the optimization . . . . . . . . . . . . . . . . . . . . . . . . 140 19.6.4 Disabling the extra symmetry mechanism . . . . . . . . . . . . . . . . 140 19.7 Calculating expectation values . . . . . . . . . . . . . . . . . . . . . . . . . . 141 19.7.1 Matrix elements over one-electron operators . . . . . . . . . . . . . . . 141 19.7.2 Matrix elements over two-electron operators . . . . . . . . . . . . . . 141 19.7.3 Saving the density matrix . . . . . . . . . . . . . . . . . . . . . . . . . 141 19.8 Miscellaneous options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141 19.8.1 Print options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142 19.8.2 Convergence thresholds . . . . . . . . . . . . . . . . . . . . . . . . . 142 19.8.3 Maximum number of iterations . . . . . . . . . . . . . . . . . . . . . 143 19.8.4 Test options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143 19.8.5 Special optimization parameters . . . . . . . . . . . . . . . . . . . . . 143 19.8.6 Saving wavefunction information for CASVB . . . . . . . . . . . . . . 144 19.8.7 Saving transformed integrals . . . . . . . . . . . . . . . . . . . . . . . 144 19.9 Coupled-perturbed MCSCF . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144 19.9.1 Gradients for SA-MCSCF . . . . . . . . . . . . . . . . . . . . . . . . 145 19.9.2 Difference gradients for SA-MCSCF . . . . . . . . . . . . . . . . . . 145 19.9.3 Non-adiabatic coupling matrix elements for SA-MCSCF . . . . . . . . 145 19.9.4 MCSCF hessians . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146 19.10Optimizing valence bond wavefunctions . . . . . . . . . . . . . . . . . . . . . 146 19.11Hints and strategies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146 19.12Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
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: CONTENTS xiv 16.9.4 Sanity check on
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 47 and 48: 4 GENERAL PROGRAM STRUCTURE 14 Glob
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Page 51 and 52: 4 GENERAL PROGRAM STRUCTURE 18 Tabl
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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
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Page 63 and 64: 6 PROGRAM CONTROL 30 ***,h2o benchm
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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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B RECENT CHANGES 410 B.4 New featur
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B RECENT CHANGES 412 5. Multipole m
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C DENSITY FUNCTIONAL DESCRIPTIONS 4
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+ 9 8 (1 − ζ ) 4/3 C DENSITY FUN
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D LICENSE INFORMATION 456 D.1 BLAS
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D LICENSE INFORMATION 458 D.3 Boost
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INDEX 460 DFTTHRESH, 109 Difference
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INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
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