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30 LOCAL METHODS FOR EXCITED STATES 225 30.2 Options for EOM see also section 25.1. In the case of LT-DF-LCC2/ADC(2) multistate calculations are possible, and it is recommended to calculate more states as needed. The parameters on the EOM card: EOM,-n.1, key1=value1, key2=value2,. . . where n.1 is the last state of interest, e.g., with EOM,-5.1 the four lowest excited states will be calculated. The following keywords key are possible: SINGLET=ising TRIPLET=itrip If set to 1, singlet states will be calculated (default). If set to 1, triplet states will be calculated (not implemented for ADC(2)). EXFILE=record.ifil Record for converged CIS eigenvectors (default 6100.2). SAVE=record.ifil SAVET=record.ifil START=record.ifil STARTT=record.ifil NSRCH4ST=nst THRLCH=thrlch THRLCD=thrlcd ADC2=adc2 Record for save of restart information. Record for restart information for triplet states (if calculated together with singlet states). Record for restart of previous calculation. Record for restart of previous calculation (if calculated together with singlet states). In the first nst iterations in the Davidson diagonalisation the excited state domains are determined for each basis vector in the Davidson subspace (”search for states”) (default 7). threshold for the Davidson procedure. If smaller than zero, the Davidson procedure is skipped and DIIS is started directly instead (possible only for restart, SAVE and START have to be identical). threshold for DIIS. if = 1, do ADC(2) calculation instead of CC2. if = 2, use LT-DF- LMP2 for the ground state. Default local approximations are defined according to procedure described in Ref. [3] (Laplace domains). INTFRAC=fracint INTEXC=excint REALFRAC=fracreal FULLFRAC=fracfull Rough criterion for specifying eom-domains from laplace-transformed integrals (default 0.8). Criterion for specifying important orbitals from laplace-transformed integrals (default 0.999). Exact criterion for specifying eom-domains from laplace-transformed integrals (default 0.98). Check for all orbital domains (complete sum over all orbitals) (default 0.95). To switch to local aproximations calculated according to Ref. [6] (Boughton-Pulay procedure for excited states), set INTFRAC to zero. Occupied orbital pair lists are calculated from important orbitals (Refs. [1,5]).
30 LOCAL METHODS FOR EXCITED STATES 226 EWEAKPAIR=ewpair Distance criterion for excited state orbital pairs definition (default 5). ALLSTRONG=allstr Different possibilities for excited state orbital pairs: 0: [i j] ≤ ewpair, [im] ≤ ewpair, [mn] ≤ ewpair; 1: ∀[i j], ∀[im], [mn] ≤ ewpair; 2: ∀[i j], [im] ≤ ewpair, [mn] ≤ ewpair (default); where i, j are important orbitals and m, n non-important. More detailed see Ref. [1]. One can try to improve the convergence of iterative procedures by changing following parameters PRECOND=prec HSCAL=hscl Type of preconditioner in LT-DF-LCC2/ADC(2) and DF-CIS: 0: canonical orbital energies; 3: solving linear equations including diagonal part of (H −F) CIS with MINRES (default). Scaling factor for diagonal part of (H − F) CIS matrix in the case of linear equations preconditioner (default 0.7). Properties are also activated on the EOM card: PROPES=prop TRANES=tran DENSAVE=rec.ifil States for which properties (dipole moments) should be calculated, e.g., PROPES=-3.1+5.1-8.1+15.1 =⇒ 2.1 3.1 5.1 6.1 7.1 8.1 15.1 States for which transition moments should be calculated, syntax like for properties. Is not implemented for ADC(2) and for triplet states. Record, where densities calculated for states prop can be saved (for printing, see 30.4) 30.3 Parameters on LAPLACE card NPOINTS Number of quadrature points (default (for CC2) 3). NPOINTS CC2S Number of quadrature points in CC2 in ”search for states” (default 1). DISTRF NULLPOINT Type of distribution function in functional for determination of Laplace points: 0: integral with f x=1; 4: sum of distributions f x (default). If larger than zero, use also a Laplace-point with t=0. In case of CC2 is always zero. 30.4 Print options Setting GPRINT,CIVECTOR=1 prints the ten largest canonical contributions from singles vectors in each iteration. For EOMPRINT card: LOCEOM POPUL ≥ 0: print eom domain informations ≤ 0: dont print population analysis
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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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Page 207 and 208: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
Page 209 and 210: 22 NEVPT2 CALCULATIONS 176 IHINT=0
Page 211 and 212: 23 MØLLER PLESSET PERTURBATION THE
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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 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: 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
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
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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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