MOLPRO

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CONTENTS ix Contents 1 HOW TO READ THIS MANUAL 1 2 RUNNING MOLPRO 1 2.1 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 2.2 Running MOLPRO on parallel computers . . . . . . . . . . . . . . . . . . . . 3 2.2.1 Specifying parallel execution . . . . . . . . . . . . . . . . . . . . . . . 4 3 DEFINITION OF MOLPRO INPUT LANGUAGE 7 3.1 Input format . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 3.2 Commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 3.3 Directives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 3.4 Global directives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 3.5 Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 3.6 Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 3.7 Expressions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 3.8 Intrinsic functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 3.9 Variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 3.9.1 Setting variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 3.9.2 String variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 3.10 Procedures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 3.10.1 Procedure definition . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 3.10.2 Procedure calls . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 4 GENERAL PROGRAM STRUCTURE 14 4.1 Input structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14 4.2 Files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 4.3 Records . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 4.4 Restart . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 4.5 Data set manipulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 4.6 Memory allocation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 4.7 Multiple passes through the input . . . . . . . . . . . . . . . . . . . . . . . . . 16 4.8 Symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 4.9 Defining the wavefunction . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 4.10 Defining orbital subspaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 4.11 Selecting orbitals and density matrices (ORBITAL, DENSITY) . . . . . . . . . 19
CONTENTS x 4.12 Summary of keywords known to the controlling program . . . . . . . . . . . . 21 4.13 MOLPRO help . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 5 INTRODUCTORY EXAMPLES 25 5.1 Using the molpro command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25 5.2 Simple SCF calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25 5.3 Geometry optimizations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 5.4 CCSD(T) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 5.5 CASSCF and MRCI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 5.6 Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 5.7 Procedures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28 5.8 Do loops . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28 6 PROGRAM CONTROL 30 6.1 Starting a job (***) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 6.2 Ending a job (---) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 6.3 Restarting a job (RESTART) . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 6.4 Including secondary input files (INCLUDE) . . . . . . . . . . . . . . . . . . . 31 6.5 Allocating dynamic memory (MEMORY) . . . . . . . . . . . . . . . . . . . . . 32 6.6 DO loops (DO/ENDDO) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32 6.6.1 Examples for do loops . . . . . . . . . . . . . . . . . . . . . . . . . . 33 6.7 Branching (IF/ELSEIF/ENDIF) . . . . . . . . . . . . . . . . . . . . . . . . 33 6.7.1 IF statements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 6.7.2 GOTO commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 6.7.3 Labels (LABEL) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35 6.8 Procedures (PROC/ENDPROC) . . . . . . . . . . . . . . . . . . . . . . . . . . 35 6.9 Text cards (TEXT) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36 6.10 Checking the program status (STATUS) . . . . . . . . . . . . . . . . . . . . . 37 6.11 Global Thresholds (GTHRESH) . . . . . . . . . . . . . . . . . . . . . . . . . . 37 6.12 Global Print Options (GPRINT/NOGPRINT) . . . . . . . . . . . . . . . . . . 38 6.13 One-electron operators and expectation values (GEXPEC) . . . . . . . . . . . . 39 6.13.1 Example for computing expectation values . . . . . . . . . . . . . . . 40 6.13.2 Example for computing relativistic corrections . . . . . . . . . . . . . 40
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: viii Rangehybrid methods: T. Leinin
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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
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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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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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