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16 THE SCF PROGRAM 107 16.9.7 Reorthonormalization of the orbitals ORTH,nitort The orbitals are reorthonormalized after every nitort iterations. The default is nitort= 10. 16.9.8 Direct SCF DIRECT,options If this card is present, the calculation is done in direct mode. See section 14.2 for options. Normally, it is recommended to use the global GDIRECT command to request the direct mode. See section 14.2 for details.
17 THE DENSITY FUNCTIONAL PROGRAM 108 17 THE DENSITY FUNCTIONAL PROGRAM Density-functional theory calculations may be performed using one of the following commands: DFT RKS or RKS-SCF UKS or UKS-SCF calculate functional of a previously computed density. calls the spin-restricted Kohn-Sham program. KS and KS-SCF are aliases for RKS. calls the spin-unrestricted Kohn-Sham program Each of these commands may be qualified with the key-names of the functional(s) which are to be used, and further options: command, key1, key2, key3, ..., options If no functional keyname is given, the default is LDA (see below). Following this command may appear directives specifying options for the density-functional modules (see section 17.2) or the Hartree-Fock program (see section 16.1). On completion of the functional evaluation, or self-consistent Kohn-Sham calculation, the values of the individual functionals are stored in the <strong>MOLPRO</strong> vector variable DFTFUNS; the total is in DFTFUN, and the corresponding individual functional names in DFTNAME. Energy gradients are available for self-consistent Kohn-Sham calculations. Density fitting can be used for closed and open-shell spin-restricted KF and is involked by a prefix DF- (DF-KS or DF-RKS, see section 15). For UKS, only Coulomb fitting is possible (CF-UKS). Density fitting very much speeds up calculations for large molecules. The greatest savings are seen for large basis sets with high angular momentum functions. For details see R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Fast Hartree-Fock theory using local density fitting approximations, Mol. Phys. 102, 2311 (2004). All publications resulting from DF-HF or DF-KS calculations should cite this work. Normally, sensible defaults are used to define the integration grid. The accuracy can be controlled using options as described in section 17.1 or directives as described in section 17.2). More control is provided by the GRID command, as described in section 17.3. 17.1 Options The following options may be specified on the KS or UKS command lines: GRID=target COARSE (logical) GRIDMAX=gridmax Specifies the grid target accuracy (per atom). The default is 1.d-6 unless this has been modeified using a global THRESH, GRID option. If true, perform initial iterations with a coarser grid. Default is false. In the initial iterations, the grid accuracy is min(gridmax, target*coarsefac) (only if COARSE is set). COARSEFAC=coarsefac Factor for initial grid accuracy (see above). The default is 1000. DFTFAC=[fac1,fac2,..] EXFAC=factor Factors for each functional. The number of given values must agree with the number of functionals. Fraction of exact exchange added to the functional. The default depends on the functional.
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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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Page 91 and 92: 9 TABLES AND PLOTTING 58 8.11 Readi
Page 93 and 94: 9 TABLES AND PLOTTING 60 plotted; i
Page 95 and 96: 10 MOLECULAR GEOMETRY 62 PLANEXZ z-
Page 97 and 98: 10 MOLECULAR GEOMETRY 64 geometry s
Page 99 and 100: 10 MOLECULAR GEOMETRY 66 ***,H2O ge
Page 101 and 102: 10 MOLECULAR GEOMETRY 68 entries. D
Page 103 and 104: 11 BASIS INPUT 70 resolution in exp
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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
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Page 121 and 122: 14 INTEGRATION 88 THR D3EXT THREST
Page 123 and 124: 14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 125 and 126: 14 INTEGRATION 92 Table 7: Default
Page 127 and 128: 15 DENSITY FITTING 94 DF-HF,DF_BASI
Page 129 and 130: 15 DENSITY FITTING 96 LOCFIT F12 LO
Page 131 and 132: 16 THE SCF PROGRAM 98 16 THE SCF PR
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Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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Page 163 and 164: 19 THE MCSCF PROGRAM MULTI 130 f) c
Page 165 and 166: 19 THE MCSCF PROGRAM MULTI 132 19.3
Page 167 and 168: 19 THE MCSCF PROGRAM MULTI 134 WF,6
Page 171 and 172: 19 THE MCSCF PROGRAM MULTI 138 or C
Page 177 and 178: 19 THE MCSCF PROGRAM MULTI 144 icst
Page 181 and 182: 20 THE CI PROGRAM 148 ***,N2 geomet
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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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34 PROPERTIES AND EXPECTATION VALUE
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35 RELATIVISTIC CORRECTIONS 268 •
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36 DIABATIC ORBITALS 270 This proce
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37 NON ADIABATIC COUPLING MATRIX EL
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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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