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17 THE DENSITY FUNCTIONAL PROGRAM 119 A = 0.132, (36) c = 0.2533, (37) d = 0.349, (38) e = 3 ( 3π 2 ) 2/3 10 (39) and ( Z = 1 + d ) −1 ρ 1/3 . (40) B86R DIRAC BRUEG VWN5 Xαβγ Re-optimised. Re-optimised β of B86 used in part 3 of Becke’s 1997 paper. doi:10.1063/1.475007 Slater-Dirac Exchange Energy. Automatically generated Slater- Dirac exchange. doi:10.1103/PhysRev.81.385 Becke-Roussel Exchange Functional — Uniform Electron Gas Limit. A. D. Becke and M. R. Roussel,Phys. Rev. A 39, 3761 (1989) As for BR but with γ = 0.8. VSXC . doi:10.1063/1.476577 B88 G96 THGFCO CS1 THGFL Vosko-Wilk-Nusair (1980) V local correlation energy. VWN 1980(V) functional. The fitting parameters for ∆ε c (r s ,ζ ) V appear in the caption of table 7 in the reference. doi:VWN80 Becke 1988 Exchange Functional doi:10.1103/PhysRevA.38.3098 Gill’s 1996 Gradient Corrected Exchange Functional doi:G96 .. Density and gradient dependent first row exchange-correlation functional. doi:10.1016/S0009-2614(97)00586-1 Colle-Salvetti correlation functional. R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1974); C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785(1988) CS1 is formally identical to CS2, except for a reformulation in which the terms involving υ are eliminated by integration by parts. This makes the functional more economical to evaluate. In the limit of exact quadrature, CS1 and CS2 are identical, but small numerical differences appear with finite integration grids. .. Density dependent first row exchange-correlation functional for closed shell systems. doi:10.1016/S0009-2614(97)00586-1
17 THE DENSITY FUNCTIONAL PROGRAM 120 HCTH93 B97DF VWN3 MK00B Handy least squares fitted functional doi:10.1063/1.477267 Density functional part of B97. This functional needs to be mixed with 0.1943*exact exchange. doi:10.1063/1.475007 Vosko-Wilk-Nusair (1980) III local correlation energy. VWN 1980(III) functional doi:VWN80 Exchange Functional for Accurate Virtual Orbital Energies. MK00 with gradient correction of the form of B88X but with different empirical parameter. doi:10.1063/1.481298 17.4.1 Alias density functionals Additional functional keywords are also defined as convenient aliases. The following table gives the translations. alias functionals factors Ref B B88 1 doi:10.1103/PhysRevA.38.3098 B-LYP B88:LYP 1:1 B-P B88:P86 1:1 B-VWN B88:VWN5 1:1 B3LYP EXACT:B88:DIRAC:LYP:VWN5 0.2:0.72:0.08:0.81:0.19 B3LYP3 EXACT:B88:DIRAC:LYP:VWN3 0.2:0.72:0.08:0.81:0.19 B3LYP5 EXACT:B88:DIRAC:LYP:VWN5 0.2:0.72:0.08:0.81:0.19 B88X B88 1 doi:10.1103/PhysRevA.38.3098 B97 EXACT:B97DF 0.1943:1 B97R EXACT:B97RDF 0.21:1 BECKE B88 1 doi:10.1103/PhysRevA.38.3098 BH-LYP EXACT:B88:LYP 0.5:0.5:1 CS CS1 1 D DIRAC 1 HFB B88 1 doi:10.1103/PhysRevA.38.3098 HFS DIRAC 1 LDA DIRAC:VWN5 1:1 LSDAC PW92C 1 doi:10.1103/PhysRevB.45.13244 LSDC PW92C 1 doi:10.1103/PhysRevB.45.13244 LYP88 LYP 1 PBE PBEX:PBEC 1:1 doi:10.1103/PhysRevLett.77.3865 PBE0 EXACT:PBEX:PBEC 0.25:0.75:1 doi:10.1063/1.478522 PBE0MOL EXACT:PBEX:PW91C 0.25:0.75:1 PBEREV PBEXREV:PBEC 1:1 PW91 PW91X:PW91C 1:1 doi:10.1103/PhysRevB.46.6671 S DIRAC 1 S-VWN DIRAC:VWN5 1:1 SLATER DIRAC 1 VS99 VSXC 1 VWN VWN5 1 VWN80 VWN5 1
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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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Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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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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