MOLPRO

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20 THE CI PROGRAM 159 IKCPS=2: IOPTGM: IOPTGM=0: K(CP) and K(CP’) are calculated. Default is IKCPS=2 except when single reference configuration, when IKCPS=1. Option for density matrix routines. all quantities in density matrix routines are recalculated for each intermediate symmetry (max. CPU, min. core). IOPTGM=1: quantities precalculated and stored on disk (max. I/O, min. core). IOPTGM=2: quantities precalculated and kept in core (min. CPU, max. core). IOPTOR: If nonzero, calculate intermediate orbitals for each pair. Might improve convergence in some cases, in particular if localized orbitals are used. 20.3.18 Miscellaneous parameters PARAM,code1=value,code2=value... Redefine system parameters. If no codes are specified, the default values are displayed. The following codes are allowed: LSEG: INTREL: IVECT=0: IVECT=1: MINVEC: IBANK: LTRACK: LTR: NCPUS: disc sector length number of integers per REAL*8 word scalar machine vector machine call MXMB in coupling coefficient routines if vector length larger than this value. number of memory banks for vector machines. If IBANK>1, vector strides which are multiples of IBANK are avoided where appropriate. number of REAL*8 words per track or block (for file allocation) determines how matrices are stored on disc. If LTR=LSEG, all matrices start at sector boundaries (which optimizes I/O), but unused space is between matrices (both on disc and in core). With LTR=1 all matrices are stored dense. This might increase I/O if much paging is necessary, but reduce I/O if everything fits in core. Maximum number of CPUs to be used in multitasking. 20.4 Miscellaneous thresholds THRESH,code1=value,code2=value... If value=0, the corresponding threshold is set to zero, otherwise 10**(-value). The equal signs may be omitted. If no codes are specified, the default values are printed. The following codes are allowed (max 7 per card):
20 THE CI PROGRAM 160 ZERO: THRDLP: PNORM: PRINTCI: INTEG: ENERGY: COEFF: SPARSE: EQUAL: numerical zero delete pairs if eigenvalue of overlap matrix is smaller than this threshold. delete pair if its norm is smaller than this threshold (all pairs are normalized to one for a closed shell case). print CI coefficients which are larger than this value. omit two-electron integrals which are smaller than this value. convergence threshold for energy; see also: ACCU card. convergence threshold for coefficients; see also: ACCU card. omit coefficient changes which are smaller than this value. set values in the internal vector and the diagonal elements equal if they differ by less than this value. Useful for keeping track of symmetry. 20.5 Print options PRINT,code1=value,code2=value,... Print options. Generally, the value determines how much intermediate information is printed. value=-1 means no print (default for all codes). In some of the cases listed below the specification of higher values will generate even more output than described. The equal signs and zeros may be omitted. All codes may be truncated to three characters. The following codes are allowed (max 7 per card): ORBITALS: JOP=0: JOP=1: JOP=2: KOP: KCP=0: KCP=1: KCP=2: DM=0: DM=1: DM=2: FPP=0: FPP=1: FPP=2: CP=0: CP=1: CP=2: CP=3: print orbitals print operator list print coulomb operators in MO basis print coulomb operators in AO and MO basis as JOP for internal exchange operators print paging information for CIKEXT print external exchange operators in MO basis print operators in AO and MO basis print paging information for CIDIMA print density matrix in MO basis print density matrix in AO and MO basis print energy denominators for pairs in addition, print diagonal coupling coefficients in orthogonal basis. print operators FPP print update information for pairs in each iteration print pair matrix updates (MO basis) in addition print pair matrices (MO basis) print CP in AO basis (in CIKEXT)
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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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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
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Page 171 and 172: 19 THE MCSCF PROGRAM MULTI 138 or C
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Page 199 and 200: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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Page 221 and 222: 25 EXCITED STATES WITH EQUATION-OF-
Page 229 and 230: 27 THE MRCC PROGRAM OF M. KALLAY (M
Page 235 and 236: 28 SMILES 202 This code is not incl
Page 237 and 238: 29 LOCAL CORRELATION TREATMENTS 204
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29 LOCAL CORRELATION TREATMENTS 210
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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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