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17 THE DENSITY FUNCTIONAL PROGRAM 123 i.e., the dispersion corrections (Eq. (41)) are stored in variables edisp. Note that dispcorr notices which type of functional has previously been used by reading in the internal Molpro variable DFTNAME. The dispcorr program can have the following options: MODE SCALE Adjusts the parametrisation used: MODE=1 uses parameters from Ref. [1] and MODE=2 uses parameters from Ref. [2] (default: MODE=1) Overall scaling parameter s 6 (see Eq. (41) and table 9 for optimised values). ALPHA Damping function parameter (see Eq. (44)). Smaller values lead to larger corrections for intermediate distances. The third dispersion correction from Grimme et al. [3] takes into account also eith-order dispersion coefficients and uses different damping functions. It can be invoked in the same way as shown above, but by replacing dispcorr with dispcorr3 in the template. The dispcorr3 program can have the following options: FUNC VERSION ANAL GRAD TZ Functional name (default: FUNC=’pbe’). Can have values 2 and 3 according to parametrisations from Refs. [2] and [3] (default: VERSION=3) Performs a detailed analysis of pair contributions. Cartesian gradients are computed. (note that geometry optimisations with DFT+dispcorr3 are currently not yet possible). Use special parameters for calculations with triple-zeta basis sets. Preliminary results in the SI of Ref. [3] indicate that results are slightly worse than with the default parameters and QZVP type basis sets. This option should be carfully tested for future use in very large computations. (see also http://toc.uni-muenster.de/DFTD3/index.html for further documentation). References: [1] S. Grimme, J. Comp. Chem. 25, 1463 (2004). [2] S. Grimme, J. Comp. Chem. 27, 1787 (2006). [3] S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) 17.6 Examples The following shows the use of both non-self-consistent and self-consistent DFT.
18 ORBITAL LOCALIZATION 124 geometry={c;n,c,r} r=1.1 angstrom df=[b,lyp] rhf;method(1)=program dft;edf(1)=dftfun uhf;method(2)=program dft;edf(2)=dftfun uks;method(3)=program,edf(3)=dftfun dft;method(4)=program,edf(4)=dftfun table,dftname,dftfuns table,method,edf http://www.molpro.net/info/current/examples/cndft.com 18 ORBITAL LOCALIZATION Localized orbitals are calculated according to the Boys, Pipek-Mezey or NLMO criteria. Localization takes place within each symmetry species separately. If complete localization is desired, no symmetry should be used. All subcommands can be abbreviated by three characters. The localization program is invoked by the LOCALI command LOCALI [,method],[LOCMETHOD=locmethod],[REFORB=record] The keyword method can be either BOYS, PIPEK or NATURAL. By default, the valence orbitals from the last energy calculation are localized using the Boys criterion. Only orbital subsets which leave the energy invariant are transformed. These defaults can be modified using the optional commands described in the following sections. The option LOCMETHOD only applies to Pipek-Mezey localization. The value locmethod can take the following values: locmethod=1: Standard iterative localization method locmethod=2: Use second-order localization method. Redundant rotations will be eliminated. locmethod=3: First do a first iterations using the standard method, then invoke locmethod=2. This option is recommended in cases with redundant rotations, e.g., benzene. The option REFORB has the same effect as the directive REFORB described further below. 18.1 Defining the input orbitals (ORBITAL) ORBITAL,record.file,specifications The orbitals to be localized are read from dump record record.file. A state specific orbital set can be selected using specifications, as explained in section 4.11. Default are the orbitals calculated last. 18.2 Saving the localized orbitals (SAVE) SAVE,record.file This specifies the dump record where the localized orbitals are stored. If the dump record already exists, the localized orbitals are added to it. Default is the input record (cf. ORBITAL).
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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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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 163 and 164: 19 THE MCSCF PROGRAM MULTI 130 f) c
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Page 199 and 200: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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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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