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17 THE DENSITY FUNCTIONAL PROGRAM 121 17.4.2 Implementing new functionals New functionals are implemented based upon the automatic code generation (ACG) program (doi:10.1016/S0010-4655(01)00148-5 ). In order to work the program requires the maple mathematics program and an XSLT parser, defined by the variable XSLT in CONFIG. The format of the input file is an XML file containing all of the information about the new functional. All density functional XML files are placed in the directory lib/df and are automatically activated on the next instance of the make command in the <strong>MOLPRO</strong> base directory. The root element of the XML document is content. At the next level the element, functional is expected, 1 per file. The functional element has an id attribute which is used as the keyword for the functional in <strong>MOLPRO</strong>, and optional doi attribute for specifying a reference. The allowed elements are defined in table 8. The final element is maple for which multiple cases are allowed. A typical title tex Text to appear as a heading for the functional documentation Text to document the functional maple expression such as A:=1.2: is written as 1.2. To input a Maple procedure such as Table 8: Elements allowed for defining functionals add_together:=proc(a,b) a+b end: one should write a+b. As an example the Perdew-Wang 1991 GGA exchange functional is given below: Perdew-Wang 1991 GGA Exchange Functional 1/2*E(2*rho(s)) 1/2*E(2*rho(s)) -3/(4*Pi)*(3*Piˆ2)ˆ(1/3)*nˆ(4/3)*F(S) chi(s)/(2*(6*Piˆ2)ˆ(1/3)) (1+0.19645*S*arcsinh(7.7956*S) + (0.2743-0.1508*exp(-100*Sˆ2))*Sˆ2)/ (1+0.19645*S*arcsinh(7.7956*S)+0.004*Sˆ4)
17 THE DENSITY FUNCTIONAL PROGRAM 122 17.4.3 Implementing new hybrid-functionals Hybrid functionals are defined in the file lib/dalias.registry. Entries can be added to this file as required, and then run make to update the other registry files. 17.5 Empirical damped dispersion correction Empirical damped dispersion corrections can be calculated in addition to Kohn-Sham calculations. This is particularly important in cases where long-range correlation effects become dominant. The dispersion correction uses the van-der-Waals radii and atomic dispersion coefficients from Refs. [1-2] and its functional form is given by: N atoms E disp = −s 6 ∑ i, j
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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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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
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Page 117 and 118: 14 INTEGRATION 84 14.1 Sorted integ
Page 119 and 120: 14 INTEGRATION 86 smaller than this
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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
Page 133 and 134: 16 THE SCF PROGRAM 100 16.1.4 Optio
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Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
Page 159 and 160: 18 ORBITAL LOCALIZATION 126 GROUP,3
Page 161 and 162: 18 ORBITAL LOCALIZATION 128 18.9 Op
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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Page 187 and 188: 20 THE CI PROGRAM 154 Default is to
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Page 199 and 200: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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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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