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31 EXPLICITLY CORRELATED METHODS 243 EMP2 SING EMP2 TRIP EMP2 STRONG EMP2 CLOSE EMP2 WEAK EMP2 DIST EF12 EF12S EF12D EF12 SING EF12 TRIP EF12 STRONG EF12 CLOSE EF12 WEAK EF12 DIST EF12 SCS EF12 SINGLES EF12 RHFRELAX ANSATZ Singlet MP2 correlation energy (excluding F12 correction). Triplet MP2 correlation energy (excluding F12 correction). Strong pair contribution to the LMP2 correlation energy (where applicable). Close pair contribution to the LMP2 correlation energy (where applicable). Weak pair contribution to the LMP2 correlation energy (where applicable). Distant pair F12 contribution to the LMP2-F12 correlation energy (where applicable). F12 contribution to the MP2-F12 correlation energy for the requested ansatz. F12 contribution to the MP2-F12 correlation energy using EBC approximation for the requested ansatz. F12 contribution to the MP2-F12 correlation energy using EBC approximation and diagonal (DX) approximation for the requested ansatz. Singlet F12 contribution to the MP2-F12 correlation energy for the requested ansatz. Triplet F12 contribution to the MP2-F12 correlation energy for the requested ansatz. Strong pair F12 contribution to the LMP2-F12 correlation energy (where applicable). Close pair F12 contribution to the LMP2-F12 correlation energy (where applicable). Weak pair F12 contribution to the LMP2-F12 correlation energy (where applicable). Distant pair F12 contribution to the LMP2-F12 correlation energy (where applicable). F12 contribution to the MP2-F12 correlation energy for the requested ansatz. Total CABS singles contribution (in closed-shell case equal to EF12 RHFRELAX). CABS singles correction of the reference energy (only the spin-free contribution is used). The requested ansatz (string variable) Variables corresponding to EF12 * exist also for EF12S * and EF12D *. In case of doubt or problems, try in a test calculation SHOW,ENERG*,EMP2*,EF12* This should show all relevant variables that exist. Note that system variables are internally stored with an underscore as a prefix, and this may be shown by the SHOW command. The variables can be accessed with or without underscore (but if the user defines a variable with the same name then the underscore is needed to access the system variable and not the user variable).
32 THE FULL CI PROGRAM 244 32 THE FULL CI PROGRAM This module is the determinant full CI program, as described in P.J. Knowles and N.C. Handy, Chem. Phys. Letters 111 (1984) 315, P.J. Knowles and N.C. Handy, Comp. Phys. Commun. 54 (1989) 75. Published work resulting from the use of this program should cite these references. The program in normal use finds the lowest eigenvector of the complete CI hamiltonian matrix; more sophisticated use is possible, but not documented here. The program is interfaced to free standing versions such as supplied in the CPC program library by use of the DUMP option. The program is called with the command FCI. 32.1 Defining the orbitals ORBIT,name.file; name.file specifies the record from which orbitals are read. The default is the set of orbitals from the last SCF, MCSCF or CI calculation. 32.2 Occupied orbitals OCC,n 1 ,n 2 ,...,n 8 ; n i specifies numbers of occupied orbitals (including CORE) in irreducible representation number i. If not given, the default is the complete basis set. 32.3 Frozen-core orbitals CORE,n 1 ,n 2 ,...,n 8 ; n i is the number of frozen-core orbitals in irrep number i. These orbitals are doubly occupied in all configurations, i.e., not correlated. If no CORE card is given, the program uses the same core orbitals as the last CI calculation; if there was none, then the atomic inner shells are taken as core. To avoid this behaviour and correlate all electrons, specify CORE 32.4 Defining the state symmetry The number of electrons and the total symmetry of the wavefunction are specified on the WF card: WF,elec,sym,spin where elec: sym: spin: is the number of electrons is the number of the irreducible representation defines the spin symmetry, spin= 2S (singlet=0, doublet=1, triplet=2, etc.)
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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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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 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
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Page 325 and 326: 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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