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CONTENTS xxvii 44 MAGNETIC PROPERTIES OF MOLECULES 339 45 MINIMIZATION OF FUNCTIONS 340 45.1 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 341 45.1.1 Geometry optimization . . . . . . . . . . . . . . . . . . . . . . . . . . 341 45.1.2 Basis function optimizations . . . . . . . . . . . . . . . . . . . . . . . 341 46 BASIS SET EXTRAPOLATION 343 46.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344 46.2 Extrapolation functionals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 345 46.3 Geometry optimization using extrapolated energies . . . . . . . . . . . . . . . 348 46.4 Harmonic vibrational frequencies using extrapolated energies . . . . . . . . . . 349 47 POTENTIAL ENERGY SURFACES (SURF) 351 47.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 352 47.2 Multi-level calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 354 47.3 Restart capabilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 357 47.4 Linear combinations of normal coordinates . . . . . . . . . . . . . . . . . . . 358 47.5 Scaling of individual coordinates . . . . . . . . . . . . . . . . . . . . . . . . . 358 47.6 Modeling of high-order n-body terms . . . . . . . . . . . . . . . . . . . . . . 359 47.7 Quality Check . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 360 47.8 Recommendations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 360 47.9 Standard Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 360 48 POLYNOMIAL REPRESENTATIONS (POLY) 362 48.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 362 49 THE VSCF PROGRAM (VSCF) 363 49.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 363 50 THE VCI PROGRAM (VCI) 365 50.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 365 50.2 Recommendations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 367 50.3 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 367 51 VIBRATIONAL MP2 (VMP2) 369 52 THE COSMO MODEL 370 52.1 BASIC THEORY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 371
CONTENTS xxviii 53 QM/MM INTERFACES 373 53.1 Chemshell . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 373 54 THE TDHF AND TDKS PROGRAMS 373 55 ORBITAL MERGING 375 55.1 Defining the input orbitals (ORBITAL) . . . . . . . . . . . . . . . . . . . . . . 375 55.2 Moving orbitals to the output set (MOVE) . . . . . . . . . . . . . . . . . . . . . 375 55.3 Adding orbitals to the output set (ADD) . . . . . . . . . . . . . . . . . . . . . . 375 55.4 Defining extra symmetries (EXTRA) . . . . . . . . . . . . . . . . . . . . . . . 376 55.5 Defining offsets in the output set (OFFSET) . . . . . . . . . . . . . . . . . . . 376 55.6 Projecting orbitals (PROJECT) . . . . . . . . . . . . . . . . . . . . . . . . . . 376 55.7 Symmetric orthonormalization (ORTH) . . . . . . . . . . . . . . . . . . . . . . 377 55.8 Schmidt orthonormalization (SCHMIDT) . . . . . . . . . . . . . . . . . . . . . 377 55.9 Rotating orbitals (ROTATE) . . . . . . . . . . . . . . . . . . . . . . . . . . . 377 55.10Initialization of a new output set (INIT) . . . . . . . . . . . . . . . . . . . . . 377 55.11Saving the merged orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . 377 55.12Printing options (PRINT) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 377 55.13Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 378 55.13.1 H 2 F . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 378 55.13.2 NO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 378 56 MATRIX OPERATIONS 380 56.1 Calling the matrix facility (MATROP) . . . . . . . . . . . . . . . . . . . . . . . 381 56.2 Loading matrices (LOAD) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 382 56.2.1 Loading orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 382 56.2.2 Loading density matrices . . . . . . . . . . . . . . . . . . . . . . . . . 382 56.2.3 Loading the AO overlap matrix S . . . . . . . . . . . . . . . . . . . . 382 56.2.4 Loading S −1/2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 382 56.2.5 Loading the one-electron hamiltonian . . . . . . . . . . . . . . . . . . 382 56.2.6 Loading the kinetic or potential energy operators . . . . . . . . . . . . 383 56.2.7 Loading one-electron property operators . . . . . . . . . . . . . . . . . 383 56.2.8 Loading matrices from plain records . . . . . . . . . . . . . . . . . . . 383 56.3 Saving matrices (SAVE) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 383 56.4 Adding matrices (ADD) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 384 56.5 Trace of a matrix or the product of two matrices (TRACE) . . . . . . . . . . . . 384
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 .
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Page 41 and 42: 3 DEFINITION OF MOLPRO INPUT LANGUA
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Page 59 and 60: 5 INTRODUCTORY EXAMPLES 26 In the a
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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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