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15 DENSITY FITTING 95 15.1.2 Screening thresholds THRAO THRMO THRSW THROV THRPROD Threshold for neglecting contracted 3-index integrals in the AO basis (default 1.d-8). Threshold for neglecting half-transformed 3-index integrals (default 1.d-8). Threshold for Schwarz screening (default 1.d-5). Threshold for neglecting 2-index integrals in the AO (default 1.d-10. Product screening threshold for first half transformation (default 1.d-8). Analogous thresholds for specfic programs can be set by appending the above keywords by the following specifications SCF COUL EXCH CPHF SCFGRD Coulomb and exchange fitting in DF-HF/DF-KS Coulomb fitting in DF-HF/DF-KS Exchange fitting in DF-HF/DF-KS Coulomb and exchange fitting in CPHF Coulomb and exchange fitting in DF-HF/DF-KS gradients The default values are the same as for the general thresholds. Further thresholds: THR2HLF THRASM SCF THRAO FOCK Threshold for second-half transformation in exchange fitting (default THRAO SCF) Threshold for local assembly of exchange matrix (default THRAO SCF) Threshold for Coulomb fitting in DF-KS (default MIN(THRAO SCF*1.d-2,1.d-12)) 15.1.3 Parameters to enable local fitting Local fitting as described in H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003), Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Mol. Phys. 102, 2311 (2004), and M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, J. Chem. Phys. 121, 737 (2004). can be activated by setting LOCFIT=1. By default, local fitting is disabled, because under certain circumstances it can lead to unacceptable errors. For instance, local fitting must not be used in counter-poise calculations, since the lack of fitting functions at the dummy atoms can lead to wrong results. Local fitting can be restricted to certain programs, using the following options: LOCFIT LOCFIT SCF LOCFIT MP2 If positive, use local fitting in all programs in which it is available (default 0). If positive, use local fitting in SCF (default LOCFIT) If positive, use local fitting in DF-LMP2; 1: use orbital domains; 2: use pair domains (default LOCFIT)
15 DENSITY FITTING 96 LOCFIT F12 LOCFIT CCSD LOCFIT 2EXT LOCFIT 3EXT LOCFIT 4EXT LOCFIT CPHF LOCFIT SCFGRD If positive, use local fitting in DF-LMP2-F12 (default LOCFIT) If positive, use local fitting in DF-LCCSD (default LOCFIT) If positive, use local fitting in LCCSD 2ext transformation (default LOCFIT CCSD) If positive, use local fitting in LCCSD 3ext transformation (default LOCFIT CCSD) If positive, use local fitting in LCCSD 4ext transformation (default LOCFIT CCSD) If positive, use local fitting in CPHF (default LOCFIT) If positive, use local fitting in gradient calculations (default LOCFIT) LOCORB If positive, use localized orbitals in DF-HF (default 1) LOCTRA If positive, use local screening in first half transformation (default LOCFIT). DSCREEN If positive, enable density screening in LMP2 (default 0) KSCREEN If positive, enable fit-basis Schwarz screening in LMP2 (default depends on LOCTRA). 15.1.4 Parameters for fitting domains The following options can be used to modify the domains used in local fitting. These parameters only have an effect if LOCFIT=1. The local fitting domains are determined in two steps: first primary orbital domains are deterimined. In the LMP2 and LCCSD programs, the primary orbital domains are the same as used for excitation domains and determined by the Boughton-Pulay procedure, as described in Sect. 29. Depending on the value of FITDOM MP2 or FITDOM CCSD for LMP2 and LCCSD, respectively, either the orbital domains are used directly or united pair domains are generated. In DF-HF the primary orbital domains include all basis functions at atoms which have Löwdin charges greater or equal to THRCHG SCF. In the second step the primary fitting domains are extended using either distance criteria (RDOMAUX, in bohr) or bond connectivity criteria (IDOMAUX). IDOMAUX=1 means to include all functions at atoms wich are at most one bond distant from the primary domains. By default, distance criteria are used. However, if IDOMAUX.ge.0, the distance criteria are ignored and connectivity is used. THRCHG SCF FITDOM MP2 FITDOM CCSD RDOMAUX SCF Parameter to select the primary orbital domains in local exchange fitting (default 0.1). All atoms are include which have L”owdin charges greater than this value. The primary domains are extended according to RDOMAUX SCF or IDOMAUX SCF. Parameter to select primary fitting domains in LMP2 transformation (default 3). 1: use orbital domains; 2: use united orbital domains of strong pairs; 3: use united orbital domains of strong and weak pairs (default 3). The primary domains are extended according to RDOMAUX MP2 or IDOMAUX MP2 Similar to FITDOM MP2 but used for LCCSD 2-ext transformation. Distance criterion for fitting domain extension in SCF (default 5.0)
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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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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
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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
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Page 117 and 118: 14 INTEGRATION 84 14.1 Sorted integ
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Page 123 and 124: 14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 125 and 126: 14 INTEGRATION 92 Table 7: Default
Page 127: 15 DENSITY FITTING 94 DF-HF,DF_BASI
Page 131 and 132: 16 THE SCF PROGRAM 98 16 THE SCF PR
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Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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Page 163 and 164: 19 THE MCSCF PROGRAM MULTI 130 f) c
Page 165 and 166: 19 THE MCSCF PROGRAM MULTI 132 19.3
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Page 171 and 172: 19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 146 19.9
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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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