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33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY 253
33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY 254 33.7.3 DF-DFT-SAPT calculation of the NeAr dimer using the δ(HF) correction gdirect; gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8 symmetry,nosym orient,noorient geometry={ Ne,,0.0,0.0,0.0 Ar,,0.0,0.0,6.5} basis={ set,orbital; default,avtz !for orbitals set,jkfit; default,avtz/jkfit !for JK integrals set,mp2fit; default,avtz/mp2fit !for E2disp/E2exch-disp set,dflhf; default,avtz/jkfit !for LHF } !=========delta(HF) contribution for higher order interaction terms==== ca=2101.2; cb=2102.2 !sapt files !dimer {df-hf,basis=jkfit,locorb=0} edm=energy !monomer A dummy,ar {df-hf,basis=jkfit,locorb=0; save,$ca} ema=energy; sapt;monomerA !monomer B dummy,ne {df-hf,basis=jkfit,locorb=0; save,$cb} emb=energy; sapt;monomerB !interaction contributions {sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3 dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3} !calculate high-order terms by subtracting 1st+2nd order energies eint_hf=(edm-ema-emb)*1000 mH delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind !=========DFT-SAPT at second order intermol. perturbation theory==== ca=2103.2; cb=2104.2 !sapt files; !shifts for asymptotic correction to xc potential eps_homo_pbe0_ar=-0.440936 !HOMO(Ar)/PBE0 functional eps_homo_pbe0_ne=-0.589207 !HOMO(Ne)/PBE0 ip_ar=0.5792 !exp. ionisation potential ip_ne=0.7925 !exp. ionisation potential shift_ar=ip_ar+eps_homo_pbe0_ar !shift for bulk xc potential (Ar) shift_ne=ip_ne+eps_homo_pbe0_ne !shift for bulk xc potential (Ne) !monomer A, perform LPBE0AC calculation dummy,ar {df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; asymp,shift_ne; save,$ca} sapt;monomerA !monomer B, perform LPBE0AC calculation dummy,ne {df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar; save,$cb} sapt;monomerB !interaction contributions {sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0 dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3} !add high-order approximation to obtain the total interaction energy eint_dftsapt=e12tot+delta_hf http:
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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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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
Page 277 and 278: 32 THE FULL CI PROGRAM 244 32 THE F
Page 279 and 280: 33 SYMMETRY-ADAPTED INTERMOLECULAR
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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
Page 311 and 312: 38 QUASI-DIABATIZATION 278 ***,h2s
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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Page 319 and 320: 39 THE VB PROGRAM CASVB 286 The lis
Page 321 and 322: 39 THE VB PROGRAM CASVB 288 This ke
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Page 325 and 326: 40 SPIN-ORBIT-COUPLING 292 integral
Page 327 and 328: 40 SPIN-ORBIT-COUPLING 294 40.6.1 P
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Page 331 and 332: 41 ENERGY GRADIENTS 298 41 ENERGY G
Page 333 and 334: 41 ENERGY GRADIENTS 300 state2) and
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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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