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42 GEOMETRY OPTIMIZATION (OPTG) 307 42.1.5 Options to specify the optimization coordinates These options specify the coordinates in which the optimization takes place. The default is to use local normal coordinates. See opt coord in section 42.2.2 for details. COORD=NORMAL|NONORMAL|BMAT NORMAL (logical). Same as COORD=NORMAL. NONORMAL (logical). Same as COORD=NONORMAL. BMAT (logical). Same as COORD=BMAT. 42.1.6 Options for numerical gradients Numerical gradients can be computed with respect to variables on which the Z-matrix depends or with respect to Cartesian coordinates. In the latter case, it is most efficient to use symmetrical displacement coordinates. These do not change the symmetry of the molecule and the number of displacements is minimal. Alternatively (mainly for testing purpose) the gradients can be computed using symmetry unique Cartesian displacements or all 3N Cartesian displacements. In these cases the symmetry of the molecule can be reduced by the displacements and using such displacements is normally not recommended. DISPLACE=ZMAT|SYMM|UNIQUE|CART Displacement coordinates to be used for numerical gradient. The default is ZMAT if the geometry is given as a zmatrix which depends on variables, and SYMM (symmetrical displacement coordinates) otherwise. The use of UNIQUE or CART is not recommended. SYMMETRY=AUTO|NOSYM Symmetry to be used in wavefunction calculations of numerical gradients. This option is only relevant if DISPLACE=UNIQUE|CART. If AUTO is given, the maximum possible symmetry is used for each displacement. This implies that the energy is independent of the symmetry used. Note that this often not the case in MRCI or CASPT2 calculations. The option can also not be used in local correlation calculations. AUTO NOSYM RSTEP=rstep DSTEP=dstep ASTEP=astep FOURPOINT NUMERICAL (logical). Same as SYMMETRY=AUTO (logical). Same as SYMMETRY=NOSYM Step length for distances in numerical gradient calculations (in bohr). The default is 0.01. Step length for symmetrical displacements (in bohr). The default is 0.01. Step length for angles in numerical gradient calculations (in degree). The default is 1. (logical). Use 4-point formula for accurate numerical gradient. (logical). Force the use of numerical gradients, even if gradients are available.
42 GEOMETRY OPTIMIZATION (OPTG) 308 42.1.7 Options for computing Hessians By default, an approximate Hessian (model Hessian) is used. Optionally, a Hessian can be computed in the optimization or read from a previous Hessian or frequency calculation. NUMHESS=hstep HESSREC=record READHESS HESSPROC=procname HESSVAR=varname HESSCENT HESSFORW If given, a numerical Hessian is computed in each hstep’th iteration. If hstep=0 or not given, only an initial Hessian is computed. Read initial Hessian from the given record. If record is not given or zero, the last computed Hessian is used. (logical). Same as HESSREC=0. specifies a procedure to be used for computing the Hessian. This procedure must be define a complete energy calculation (orbital optimization and correlation treatment). A different method can be used than for the optimized energy. For instance, an MP2 Hessian can be used for CCSD(T) optimizations, or a CASPT2 Hessian for MRCI optimizations. By default, the same procedure is used for the Hessian as for the optimized energy. Compute Hessian for variable varname. This implies numerical calculation of the Hessian from energies. The default is to use the same variable as for the energy and gradient. Use central gradient differences for computing Hessian (only effective if gradients are available) Use forward gradient differences for computing Hessian (only effective if gradients are available). This effectively computes the Hessian at a slightly displaced geometry, but needs only half the number of displacements. This is the default. UPDATE=BFGS|IBFGS|CGRD|PMS|POWELL|MS|NONE Hessian update method to be used. See section 42.2.9 for details. MAXUPD=maxupd NUMDIAG Max number of Hessian updates. The count is reset to zero each time a Hessian is computed. If true, replace diagonal elements of model hessian by diagonal numerical hessian (if available). This sometimes improves convergence, but since it may lead to symmetry breaking it is no the default. Note that there are restrictions for computing Hessians for multireference methods (MCSCF, MRCI, ACPF,AQCC,RS2). For these methods the symmetry must not change by any displacements, since this could change the occupations and states and may lead to non-contiguous potential energy surfaces. One of the following three options can be used in these cases: • Use no symmetry from the beginning (NOSYM). • Use symmetric displacement coordinates. This is the default if the optimization is done in 3N cartesian coordinates. One can use OPTG,DISPLACE=SYMM to force the use of symmetrical displacements (this creates 3N cartesian coordinates if a Z-matrix is used in the geometry input). • Use a Z-matrix with the restriction that no variable in the Z-matrix may change the symmetry. For example, geometry={O;H1,O,r;H2,O,r,H1,theta} would work, but geometry={O;H1,O,r1;H2,O,r2,H1,thetai} would not work. In this case the program prints a warning message. If an incorrect Z-matrix is used and the symmetry changes, the program will crash.
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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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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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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
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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
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
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Page 367 and 368: 43 VIBRATIONAL FREQUENCIES (FREQUEN
Page 373 and 374: 45 MINIMIZATION OF FUNCTIONS 340 45
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47 POTENTIAL ENERGY SURFACES (SURF)
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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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