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31 EXPLICITLY CORRELATED METHODS 241 USEVRT USEPAO FULLAO DEBUG LOCFIT F12 LOCFIT R12 FITDOM RDOMAUX IDOMAUX RAODOM IAODOM THRAO THRF12 THRMO THRPROD NOMP2 If zero, the 1 − pp + po + op − p ′ o − op ′ form of the projector is used, and local RI approximations apply to p and p ′ . If set to 1, the 1 + oo − vv − p ′ o − op ′ form of the projector is used; any local RI approximation then applies only to the RI contribution p ′ . If USEPAO=1 use pair-specific local projectors instead of vv. This is the default if either the ansatz contains ’(LOC)’ or if domain approximations are made in the LMP2 (i.e., DOMSEL12) and the use of local RI approximations is not recommended. Connectivity criterion for RI domain extensions. Zero means full RI basis (default). Values greater or equal to 2 should lead to sufficiently accurate results, provided the local projector (USEPAO=1) is used. Screening threshold for coulomb integrals in the AO or RI basis. Screening threshold for F12 integrals. Screening threshold for half transformed integrals. Product screening threshold in the first half transformation. If set to 1, only the F12 calculation is performed, and the LMP2 is skipped. This is sometimes useful if full domains are used, since the iterative LMP2 then causes a big overhead and needs a lot of memory.
31 EXPLICITLY CORRELATED METHODS 242 It is then more efficient to do the a DF-MP2 calculation separately and compute the total energy as the sum of the DF-MP2 energy and the F12 energy Further options for density fitting are described in section 15, and further options to choose the ansatz in section 31.7. Typical inputs for calculations with local approximations are: !parameters for local density fitting: DFIT,LOCFIT_F12=1,FITDOM_MP2=1,IDOMAUX_MP2=3,DSCREEN=1 !LMP2-F12(loc) with local RI: {DF-LMP2-F12,ANSATZ=3*A(LOC),DOMSEL=0.985,RAODOM=5,PAIRS=WEAK} This would perform a local MP2 with a Boughton-Pulay domain completeness criterion of 0.985. In the F12 part, distant pairs are not included (PAIRS=WEAK) and the local projector is used (USEPAO=1, default). Local density fitting and local RI approximations are used. A corresponding non-local calculation (still using localized orbitals and the diagonal ansatz) would be {DF-LMP2-F12,ANSATZ=3*A(LOC),DOMSEL=1.0,USEVRT=1,NOMP2=1} ecorr_F12=ef12 {DF-MP2} ecorr_MP2=energy-energr ecorr_MP2_F12=ecorr_MP2+ecorr_F12 !mp2 correlation energy !total correlation energy Note: The use of local DF and RI domains is still experimental and should be use with care! 31.12 Variables set by the F12 programs The following variables are set by the F12 programs: ENERGR ENERGY ENERGC Reference energy. This includes the perturbative CABS singles correction if computed. Total energy of the requested method (including the F12 and singles corrections). ENERGY(1) and ENERGY(2) hold the F12A and F12B values, respectively (if both are computed). Total CCSD-F12 energies in ccsd-f12 or uccsd-f12 calculations. ENERGC(1) and ENERGC(2) hold the F12A and F12B values, respectively (if both are computed). The difference of ENERGY and ENERGC is the triples energy contribution. ENERGT Triples energy contribution. This is a vector. The corresponding methods are stored in METHODT (strings). EMP2 EMP2 SCS Total MP2 energy (excluding F12 correction, but including the singles correction). Total SCS-MP2 energy (excluding F12 correction, but including the singles correction).
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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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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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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
Page 257 and 258: 30 LOCAL METHODS FOR EXCITED STATES
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Page 261 and 262: 31 EXPLICITLY CORRELATED METHODS 22
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Page 277 and 278: 32 THE FULL CI PROGRAM 244 32 THE F
Page 279 and 280: 33 SYMMETRY-ADAPTED INTERMOLECULAR
Page 289 and 290: 34 PROPERTIES AND EXPECTATION VALUE
Page 301 and 302: 35 RELATIVISTIC CORRECTIONS 268 •
Page 303 and 304: 36 DIABATIC ORBITALS 270 This proce
Page 305 and 306: 37 NON ADIABATIC COUPLING MATRIX EL
Page 307 and 308: 38 QUASI-DIABATIZATION 274 This cal
Page 309 and 310: 38 QUASI-DIABATIZATION 276 ***,h2s
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Page 313 and 314: 39 THE VB PROGRAM CASVB 280 39 THE
Page 315 and 316: 39 THE VB PROGRAM CASVB 282 configu
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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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