MOLPRO

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4 GENERAL PROGRAM STRUCTURE 23 CLEARALL GETVAR SHOW TABLE Wave function optimization: INT LSINT SORT CPP clears all variables recovers variables from file displays the values of variables prints tables calls the machine default integral program. This is optional and needs not to be given. calls the spin-orbit integral program calls two-electron sorting program. This is called automatically and needs not to be given compute core polarization potential integrals HF, RHF, HF-SCF, or RHF-SCF calls spin-restricted Hartree-Fock program (open or closed shell) UHF or UHF-SCF DFT KS, RKS UKS calls spin-unrestricted Hartree-Fock program calls the density functional program call the Kohn-Sham spin restricted density functional program call the Kohn-Sham spin-unrestricted density functional program MULTI, MCSCF, or CASSCF calls MCSCF/CASSCF program CASVB CI, MRCI, or CI-PRO CIPT2 ACPF, AQCC CEPA RS2, RS3 RS2C MP2 MP3 MP4 CISD CCSD BCCD QCI,QCSID UCCSD RCCSD FCI or FULLCI Local correlation methods: LMP2 LMP3 LMP4 calls the CASVB valence bond program calls internally contracted MRCI program calls internally contracted CIPT2 program calls internally contracted MR-ACPF program calls single-reference CEPA program (closed- or open-shell) calls internally contracted multireference perturbation theory faster program for internally contracted multireference perturbation theory calls closed-shell MP2 program calls closed-shell MP3 program calls closed-shell MP4 program calls closed-shell CISD program calls closed-shell coupled cluster program calls closed-shell Brueckner CCD program calls closed-shell quadratic configuration interaction program calls spin-unrestricted open-shell coupled cluster program calls spin-restricted open-shell coupled cluster program calls determinant based full CI program calls closed-shell local MP2 program calls closed-shell local MP3 program calls closed-shell local MP4 program
4 GENERAL PROGRAM STRUCTURE 24 LCISD calls closed-shell local CISD program LCCSD calls closed-shell local coupled cluster program Explicitly correlated methods: DF-MP2-R12 MP2-R12 program with density fitting DF-MP2-F12 MP2-F12 program with density fitting DF-LMP2-R12 Local MP2-R12 program with density fitting DF-LMP2-F12 Local MP2-F12 program with density fitting Orbital manipulation: LOCALI calls orbital localization program MERGE calls orbital manipulation program Properties and wavefunction analysis: POP calls population analysis program DMA calls distributed multipole analysis program PROPERTY calls properties program DIP adds dipole field to h QUAD adds quadrupole field to h LATTICE read or disable lattice of point charges Gradients and geometry optimization: FORCES calls gradient program OPTG performs automatic geometry optimization MIN performs energy minimization with respect to some parameters PUT print or write geometry to a file HESSIAN calculate Hessian FREQUENCY calculate vibrational frequencies MASS define atomic masses DDR evaluates approximate non-adiabatic coupling matrix elements The command names for single reference coupled cluster methods QCISD, CCSD, LQCISD, LCCSD can be appended by (T) and then a perturbative correction for triple excitations will be computed (e.g., CCSD(T)). HF, KS, MP2 and all local correlation methods can be prepended by DF- to invoke density fitting. 4.13 <strong>MOLPRO</strong> help The help command can be used to obtain a short description of commands, input parameters, and variables. The syntax is: HELP,set,name,[keys] where set is either COMMAND, VARIABLE, or the name of the input set (e.g., THRESH, PRINT, LOCAL, EOM, CFIT), and name is the name of the parameter. If name is blank, all parameters of the set are shown. Optionally, keys can be specified to request specific information (e.g.,
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MOLPRO Users Manual Version 2010.1
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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
Page 21 and 22: CONTENTS xx 29.6.3 Manually Definin
Page 23 and 24: CONTENTS xxii 34.1.5 Printing optio
Page 25 and 26: CONTENTS xxiv 39.10Point group symm
Page 27 and 28: CONTENTS xxvi 42.2.7 Numerical Hess
Page 29 and 30: CONTENTS xxviii 53 QM/MM INTERFACES
Page 31 and 32: CONTENTS xxx A.3.11 Fedora 13 (32-b
Page 33 and 34: CONTENTS xxxii C.41 THGFL: . . . .
Page 35 and 36: 2 RUNNING MOLPRO 2 of directories o
Page 37 and 38: 2 RUNNING MOLPRO 4 also some parts
Page 39 and 40: 2 RUNNING MOLPRO 6 Note that option
Page 41 and 42: 3 DEFINITION OF MOLPRO INPUT LANGUA
Page 47 and 48: 4 GENERAL PROGRAM STRUCTURE 14 Glob
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Page 51 and 52: 4 GENERAL PROGRAM STRUCTURE 18 Tabl
Page 53 and 54: 4 GENERAL PROGRAM STRUCTURE 20 tion
Page 55: 4 GENERAL PROGRAM STRUCTURE 22 Prog
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
Page 67 and 68: 6 PROGRAM CONTROL 34 6.7.1 IF state
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
Page 85 and 86: 8 VARIABLES 52 CM=1.d0/219474.63067
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
Page 99 and 100: 10 MOLECULAR GEOMETRY 66 ***,H2O ge
Page 101 and 102: 10 MOLECULAR GEOMETRY 68 entries. D
Page 103 and 104: 11 BASIS INPUT 70 resolution in exp
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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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