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CONTENTS xxi 31.5 Symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233 31.6 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233 31.7 Choosing the ansatz and the level of approximation . . . . . . . . . . . . . . . 236 31.8 CABS Singles correction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 238 31.9 Pair specific geminal exponents . . . . . . . . . . . . . . . . . . . . . . . . . . 238 31.10CCSD(T)-F12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 240 31.11DF-LMP2-F12 calculations with local approximations . . . . . . . . . . . . . 240 31.12Variables set by the F12 programs . . . . . . . . . . . . . . . . . . . . . . . . 242 32 THE FULL CI PROGRAM 244 32.1 Defining the orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 244 32.2 Occupied orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 244 32.3 Frozen-core orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 244 32.4 Defining the state symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . 244 32.5 Printing options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245 32.6 Interface to other programs . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245 33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY 245 33.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245 33.2 First example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 246 33.3 DFT-SAPT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248 33.4 High order terms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248 33.5 Density fitting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 249 33.6 SAPT with ECP’s . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 249 33.7 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 250 33.7.1 HF-SAPT calculation of the H 2 O dimer using the δ(HF) correction . . 250 33.7.2 DFT-SAPT calculation of the NeAr dimer using the δ(HF) correction . 252 33.7.3 DF-DFT-SAPT calculation of the NeAr dimer using the δ(HF) correction 254 33.8 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 255 34 PROPERTIES AND EXPECTATION VALUES 256 34.1 The property program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 256 34.1.1 Calling the property program (PROPERTY) . . . . . . . . . . . . . . . 256 34.1.2 Expectation values (DENSITY) . . . . . . . . . . . . . . . . . . . . . 257 34.1.3 Orbital analysis (ORBITAL) . . . . . . . . . . . . . . . . . . . . . . . 257 34.1.4 Specification of one-electron operators . . . . . . . . . . . . . . . . . 257
CONTENTS xxii 34.1.5 Printing options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 257 34.1.6 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 258 34.2 Distributed multipole analysis . . . . . . . . . . . . . . . . . . . . . . . . . . 258 34.2.1 Calling the DMA program (DMA) . . . . . . . . . . . . . . . . . . . . 259 34.2.2 Specifying the density matrix (DENSITY) . . . . . . . . . . . . . . . . 259 34.2.3 Linear molecules (LINEAR, GENERAL) . . . . . . . . . . . . . . . . . 259 34.2.4 Maximum rank of multipoles (LIMIT) . . . . . . . . . . . . . . . . . 259 34.2.5 Omitting nuclear contributions (NONUCLEAR) . . . . . . . . . . . . . 259 34.2.6 Specification of multipole sites (ADD, DELETE) . . . . . . . . . . . . . 259 34.2.7 Defining the radius of multipole sites (RADIUS) . . . . . . . . . . . . 260 34.2.8 Notes and references . . . . . . . . . . . . . . . . . . . . . . . . . . . 260 34.2.9 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260 34.3 Mulliken population analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . 260 34.3.1 Calling the population analysis program (POP) . . . . . . . . . . . . . 260 34.3.2 Defining the density matrix (DENSITY) . . . . . . . . . . . . . . . . . 261 34.3.3 Populations of basis functions (INDIVIDUAL) . . . . . . . . . . . . . 261 34.3.4 Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261 34.4 Natural Bond Orbital Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . 261 34.4.1 Calling the Natural Bond Orbital analysis program (NBO) . . . . . . . . 261 34.4.2 Saving the NLMO orbitals (SAVE) . . . . . . . . . . . . . . . . . . . . 262 34.5 Finite field calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 262 34.5.1 Dipole fields (DIP) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 262 34.5.2 Quadrupole fields (QUAD) . . . . . . . . . . . . . . . . . . . . . . . . 262 34.5.3 General fields (FIELD) . . . . . . . . . . . . . . . . . . . . . . . . . . 262 34.5.4 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 262 34.6 Relativistic corrections . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 264 34.6.1 Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265 34.7 CUBE — dump density or orbital values . . . . . . . . . . . . . . . . . . . . . 265 34.7.1 STEP — setting the point spacing . . . . . . . . . . . . . . . . . . . . 265 34.7.2 DENSITY — source of density . . . . . . . . . . . . . . . . . . . . . 265 34.7.3 ORBITAL — source of orbitals . . . . . . . . . . . . . . . . . . . . . 266 34.7.4 AXIS — direction of grid axes . . . . . . . . . . . . . . . . . . . . . . 266 34.7.5 BRAGG — spatial extent of grid . . . . . . . . . . . . . . . . . . . . . 266 34.7.6 ORIGIN — centroid of grid . . . . . . . . . . . . . . . . . . . . . . . 266 34.7.7 TITLE — user defined title . . . . . . . . . . . . . . . . . . . . . . . . 266
Page 1 and 2: MOLPRO Users Manual Version 2010.1
Page 3 and 4: ii • Møller-Plesset perturbation
Page 5 and 6: iv 3. Explicitly correlated LMP2-F1
Page 7 and 8: vi The original reference to uncont
Page 9 and 10: viii Rangehybrid methods: T. Leinin
Page 11 and 12: CONTENTS x 4.12 Summary of keywords
Page 13 and 14: CONTENTS xii 10.4 Geometry Files .
Page 15 and 16: CONTENTS xiv 16.9.4 Sanity check on
Page 17 and 18: CONTENTS xvi 19.5.1 Defining the st
Page 19 and 20: CONTENTS xviii 20.4 Miscellaneous t
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Page 29 and 30: CONTENTS xxviii 53 QM/MM INTERFACES
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Page 37 and 38: 2 RUNNING MOLPRO 4 also some parts
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Page 41 and 42: 3 DEFINITION OF MOLPRO INPUT LANGUA
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Page 55 and 56: 4 GENERAL PROGRAM STRUCTURE 22 Prog
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Page 59 and 60: 5 INTRODUCTORY EXAMPLES 26 In the a
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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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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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