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10 MOLECULAR GEOMETRY 67 x1,y1,z1,q1,flag1 . xN,yN,zN,qN,flagN The x,y and z fields stand for the point charge coordinates (in Å), q for its charge and flag=1 indicates that gradients should be computed for this lattice point (0 means no gradient). outfile specifies a file name to which the lattice gradient is written; if blank, it will be written to the output stream. VARGRAD NUCONLY REMOVE (logical) Stores the lattice gradient in variable VARGRAD. (logical) Disables gradient evaluation with respect to the lattice, independent of flag in the lattice file. (logical) Removes the lattice. Symmetry is not supported for lattice gradients. 10.6 Redefining and printing atomic masses The current masses of all atoms can be printed using MASS, PRINT The atomic masses can be redefined using MASS, [type,] [symbol=mass, . . . ] The optional keyword type can take either the value AVER[AGE] for using average isotope masses, or ISO[TOPE] for using the masses of the most abundant isotopes. This affects only the rotational constants and vibrational frequencies. As in most quantum chemistry packages, the default for type is AVERAGE. If INIT is given, all previous mass definitions are deleted and the defaults are reset. Individual masses can be changed by the following entries, where symbol is the chemical symbol of the atom and mass is the associated mass. Several entries can be given on one MASS card, and/or several MASS cards can follow each other. The last given mass is used. Note that specifying different isotope masses for symmetry related atoms lowers the symmetry of the system if the molecular centre of mass is taken as the origin. This effect can be avoided by using the charge centre as origin, i.e., specifying CHARGE as first entry in the GEOMETRY input: GEOMETRY={CHARGE; ...} 10.7 Dummy centres DUMMY,atom1,atom2,... Sets nuclear charges on atoms 1,2 etc. to zero, for doing counterpoise calculations, for example. atom1, atom2,... can be Z-matrix row numbers or tag names. Note that the current setting of dummies is remembered by the program across restarts via the <strong>MOLPRO</strong> variable DUMMYATOMS. Dummies can be reset to their original charges using a DUMMY card with no
10 MOLECULAR GEOMETRY 68 entries. Dummy centres are also reset to their original charges if (i) and INT command is encountered, or (ii) a new geometry input is encountered. The program does not recognize automatically if the symmetry is reduced by defining dummy atoms. Therefore, for a given dummy atom, either all symmetry equivalent atoms must also be dummies, or the symmetry must be reduced manually as required. An error will result if the symmetry is not consistent with the dummy centre definitions. 10.7.1 Counterpoise calculations Counterpoise corrections are easily performed using dummy cards. One first computes the energy of the total system, and then for the subsystems using dummy cards.
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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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Page 55 and 56: 4 GENERAL PROGRAM STRUCTURE 22 Prog
Page 57 and 58: 4 GENERAL PROGRAM STRUCTURE 24 LCIS
Page 59 and 60: 5 INTRODUCTORY EXAMPLES 26 In the a
Page 61 and 62: 5 INTRODUCTORY EXAMPLES 28 5.7 Proc
Page 63 and 64: 6 PROGRAM CONTROL 30 ***,h2o benchm
Page 65 and 66: 6 PROGRAM CONTROL 32 6.5 Allocating
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Page 69 and 70: 6 PROGRAM CONTROL 36 Certain import
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Page 73 and 74: 6 PROGRAM CONTROL 40 6.13.1 Example
Page 75 and 76: 6 PROGRAM CONTROL 42 Table 5: One-e
Page 77 and 78: 7 FILE HANDLING 44 7.4 DATA The DAT
Page 79 and 80: 8 VARIABLES 46 Numbers: Logicals: S
Page 81 and 82: 8 VARIABLES 48 8.4 System variables
Page 83 and 84: 8 VARIABLES 50 are valid variable d
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Page 87 and 88: 8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
Page 89 and 90: 8 VARIABLES 56 CHARGE NELEC SPIN CI
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
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Page 103 and 104: 11 BASIS INPUT 70 resolution in exp
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Page 107 and 108: 11 BASIS INPUT 74 The specification
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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
Page 115 and 116: 13 CORE POLARIZATION POTENTIALS 82
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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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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