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14 INTEGRATION 91 with the restriction that the initial values cannot be smaller than the final ones. For historical reasons, many options have alias names. The following tables summarize the default values for all options and thresholds and also gives possible alias names. Table 6: Default values and alias names for direct options. Parameter Alias Default value SCREEN 1 MAXRED 7 VARRED 1.d-7 SWAP 1 SWAP DFOCK SWAP DMP2 DTRAF −1 PAGE DTRAF PAGE 1 SCREEN DTRAF SCREEN MAXSHLQ1 DTRAF NSHLQ1 32 MINSHLQ1 DTRAF 0 MAXSHLQ2 DTRAF NSHLQ2 16 MINSHLQ2 DTRAF 0 MAXCEN DTRAF 0 PRINT DTRAF −1 SWAP DTRAF SWAP DKEXT DRVKEXT 3 SCREEN DKEXT SCREEN MAXSIZE DKEXT 0 MINSIZE DKEXT 5 MAXCEN DKEXT 1 PRINT DKEXT −1 SWAP DKEXT SWAP MXMBLK DKEXT depends on hardware (-B parameter on molpro command)
14 INTEGRATION 92 Table 7: Default thresholds and alias names for direct calculations Parameter Alias Default value THREST THRAO min(∆E · 1.d − 2,1.d − 9) a,b THRINT THRSO min(∆E · 1.d − 2,1.d − 9) a,b THRPROD THRP min(∆E · 1.d − 3,1.d − 10) a,b THRMAX 1.d-8 b THREST DSCF THRDSCF ≤ 1.d-10 (depending on accuracy and basis set) THRMAX DSCF THRDSCF MAX THRMAX THR DTRAF THRDTRAF THREST DTRAF THRAO DTRAF [THR DTRAF, THREST] THRINT DTRAF THRAO DTRAF [THR DTRAF, THRINT] THRPROD DTRAF THRP DTRAF [THR DTRAF, THRPROD] THR D2EXT THR2EXT THR DTRAF THREST D2EXT THRAO D2EXT [THR D2EXT, THREST DTRAF] THRINT D2EXT THRSO D2EXT [THR D2EXT, THRINT DTRAF] THRPROD D2EXT THRP D2EXT [THR D2EXT, THRPROD DTRAF] THR D3EXT THR3EXT THR DTRAF THREST D3EXT THRAO D3EXT [THR D3EXT, THREST DTRAF] THRINT D3EXT THRSO D3EXT [THR D3EXT, THRINT DTRAF] THRPROD D3EXT THRP D3EXT [THR D3EXT, THRPROD DTRAF] THR D4EXT THR4EXT THR DTRAF THREST D4EXT THRAO D4EXT [THR D4EXT, THREST DTRAF] THRINT D4EXT THRSO D4EXT [THR D4EXT, THRINT DTRAF] THRPROD D4EXT THRP D4EXT [THR D4EXT, THRPROD DTRAF] THR DCCSD THRCCSD THR DTRAF THREST DCCSD THRAO DCCSD [THR DCCSD, THREST DTRAF] THRINT DCCSD THRSO DCCSD [THR DCCSD, THRINT DTRAF] THRPROD DCCSD THRP DCCSD [THR DCCSD, THRPROD DTRAF] THRMAX DCCSD THRMAX DTRAF THRMAX THR DMP2 THRDMP2 THR DTRAF THREST DMP2 THRAO DMP2 [THR DMP2, THREST DTRAF, default c ] THRINT DMP2 THRSO DMP2 [THR DMP2, THRINT DTRAF, default c ] THRPROD DMP2 THRP DMP2 [THR DMP2, THRPROD DTRAF, default c ] THR LMP2 THRLMP2 THR DTRAF THREST LMP2 THRAO LMP2 [THR LMP2, THREST DTRAF, default c ] THRQ1 LMP2 THRQ1 [THR LMP2, THRPROD DTRAF, default c ] THRQ2 LMP2 THRQ2 [THR LMP2, THRINT DTRAF, default c ] THRAO ATTEN ] THRATTEN THREST LMP2 THR DKEXT THRKEXT THREST DKEXT THRAO DKEXT [THR DKEXT, THREST] THRINT DKEXT THRSO DKEXT [THR DKEXT, THRINT] THRPROD DKEXT THRP DKEXT [THR DKEXT, THRPROD] THRMAX DKEXT THRMAX a) ∆E is the requested accuracy in the energy (default 1.d-6). b) The thresholds are reduced if the overlap matrix has small eigenvalues. c) The default thresholds for DMP2 and LMP2 are 0.1 · ∆E.
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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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Page 77 and 78: 7 FILE HANDLING 44 7.4 DATA The DAT
Page 79 and 80: 8 VARIABLES 46 Numbers: Logicals: S
Page 81 and 82: 8 VARIABLES 48 8.4 System variables
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Page 87 and 88: 8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
Page 89 and 90: 8 VARIABLES 56 CHARGE NELEC SPIN CI
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
Page 105 and 106: 11 BASIS INPUT 72 • The Binning/C
Page 107 and 108: 11 BASIS INPUT 74 The specification
Page 109 and 110: 11 BASIS INPUT 76 the exponents of
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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
Page 115 and 116: 13 CORE POLARIZATION POTENTIALS 82
Page 117 and 118: 14 INTEGRATION 84 14.1 Sorted integ
Page 119 and 120: 14 INTEGRATION 86 smaller than this
Page 121 and 122: 14 INTEGRATION 88 THR D3EXT THREST
Page 123: 14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 127 and 128: 15 DENSITY FITTING 94 DF-HF,DF_BASI
Page 129 and 130: 15 DENSITY FITTING 96 LOCFIT F12 LO
Page 131 and 132: 16 THE SCF PROGRAM 98 16 THE SCF PR
Page 133 and 134: 16 THE SCF PROGRAM 100 16.1.4 Optio
Page 135 and 136: 16 THE SCF PROGRAM 102 16.3 Saving
Page 137 and 138: 16 THE SCF PROGRAM 104 r1=1.85,r2=1
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Page 141 and 142: 17 THE DENSITY FUNCTIONAL PROGRAM 1
Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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Page 161 and 162: 18 ORBITAL LOCALIZATION 128 18.9 Op
Page 163 and 164: 19 THE MCSCF PROGRAM MULTI 130 f) c
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Page 167 and 168: 19 THE MCSCF PROGRAM MULTI 134 WF,6
Page 171 and 172: 19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 142 19.8
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19 THE MCSCF PROGRAM MULTI 144 icst
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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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