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27 THE MRCC PROGRAM OF M. KALLAY (MRCC) 197 Table 11: Options for MRCC Option Alias Default value a Meaning METHOD CALC CC(n) Computational method. See Table 12. EXCITATION LEVEL -1 Excitation level in cluster operator RESTART CC RESTART 0 Restart option. If 1, restart with previous amplitudes. DIRECTORY DIR ’ ’ Subdirectory in which MRCC runs (necessary for restart jobs) EOM NSING NSING -1 Number of excited singlet states in closed-shell case EOM NTRIP NTRIP 0 Number of excited triplet states in closed-shell case EOM NSTATES NDOUB -1 Number of states in open shell case. SYMM SYMMETRY -1 Symmetry of excited states DENSITY IDENS 0 Parameter for density calculation HF 1 1 for canonical Hartree-Fock orbitals, 0 otherwise SPATIAL 1 0 for spin-restricted orbitals, 1 for spin-unrestricted orbitals NACTO 0 Number of active occupied orbitals NACTV 0 Number of active virtual orbitals SACC 0 Spin-adapted coupled cluster DBOC 0 Diagonal BO correction MEMORY -1 Memory TOL ENERGY -1.0 Energy convergence threshold FREQ 0.0 Frequency for dynamic polarizabilities FILE fort Name for MRCC fortran files CONVER ICONV 0 See mrcc manual CS 1 See mrcc manual DIAG 0 See mrcc manual MAXEX 0 See mrcc manual a) -1 means default value taken from <strong>MOLPRO</strong>
27 THE MRCC PROGRAM OF M. KALLAY (MRCC) 198 Table 12: Methods available in the MRCC program MRCC parameters Key METHOD LEVEL Notes CI(n) configuration interaction methods CISD 0 2 CISDT 0 3 CISDTQ 0 4 CI(N) 0 N Specify excitation level N using LEVEL CC(N) coupled cluster methods CCSD 1 2 CCSDT 1 3 CCSDTQ 1 4 CC(N) 1 N Specify excitation level N using LEVEL CC(N-1)[N] coupled cluster methods CCSD[T] 2 3 CCSDT[Q] 2 4 CC(N-1)[N] 2 N Specify excitation level N using LEVEL CC(N-1)(N) coupled cluster methods. Also computes [n] corrections CCSD(T) 3 3 CCSDT(Q) 3 4 CC(N-1)(N) 3 N Specify excitation level N using LEVEL CC(n-1)(n) L methods (also computes (n) and [n] corrections) CCSD(T) L 4 3 CCSDT(Q) L 4 4 CC(N-1)(N) L 4 N Specify excitation level N using LEVEL CC(n)-1a methods CCSDT-1A 5 3 CCSDTQ-1A 5 4 CC(N)-1A 5 N Specify excitation level N using LEVEL CC(n)-1b methods CCSDT-1B 6 3 CCSDTQ-1B 6 4 CC(N)-1B 6 N Specify excitation level N using LEVEL CCn methods (only for ground states) CC3 7 3 CC4 7 4 CCN 7 N Specify excitation level N using LEVEL CC(n)-3 methods CCSDT-3 8 3 CCSDTQ-3 8 4 CC(N)-3 8 N Specify excitation level N using LEVEL
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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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Page 199 and 200: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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Page 215 and 216: 24 THE CLOSED SHELL CCSD PROGRAM 18
Page 221 and 222: 25 EXCITED STATES WITH EQUATION-OF-
Page 229: 27 THE MRCC PROGRAM OF M. KALLAY (M
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Page 235 and 236: 28 SMILES 202 This code is not incl
Page 237 and 238: 29 LOCAL CORRELATION TREATMENTS 204
Page 257 and 258: 30 LOCAL METHODS FOR EXCITED STATES
Page 259 and 260: 30 LOCAL METHODS FOR EXCITED STATES
Page 261 and 262: 31 EXPLICITLY CORRELATED METHODS 22
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Page 279 and 280: 33 SYMMETRY-ADAPTED INTERMOLECULAR
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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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