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11 BASIS INPUT 77 11.9 Contracted set definitions a) C,first.last,c1,c2,...cn;cn+1,...; General specification of a contracted function. first.last defines the range of primitives to be contracted. The order corresponds to the primitives as specified on the previous input card. c1, c2... are the last − f irst + 1 contraction coefficients. Continuation onto a subsequent card is permitted as shown. b) C; Use default contractions from the library. This applies to both the number of contracted primitives and also to the number of different contraction sets. c) nC,first.last; n contracted functions taken from library. first.last defines the range of primitives to be contracted. If n is omitted and first.last is specified, n = 1. If first.last is omitted, the library default values are used. If both n and first.last are omitted, default values for both are used. d) nC,first.last,record.file,orb.sym; n contracted functions taken from orbitals orb, orb+1,..,orb+n−1 of symmetry sym on molpro file record.file. The first nonzero coefficient in the specified orbital corresponds to the first associated basis function. first.last specifies the range of primitives to be contracted. If first.last is omitted, all coefficients from the specified orbitals are used. Example 2C,1.12,2100.2,1.1 generates two contractions, using the first 12 coefficients from orbitals 1.1 and 2.1. The orbitals are read from record 2100.2. 11.10 Examples This shows the use of default basis sets for H 2 O: ***,H2O basis=VQZ(f/p) R=0.95 ANG,THETA=104 DEGREE geometry={O;H1,O,R;H2,O,R,H1,THETA} hf !do closed-shell SCF http://www.molpro.net/info/current/examples/h2o_vqz_fp.com This is equivalent to the explicit input form ***,H2O R=0.95 ANG,THETA=104 DEGREE geometry={O;H1,O,R;H2,O,R,H1,THETA} basis={spdf,o,vqz;c;sp,h,vqz,c;} hf !do closed-shell SCF http: //www.molpro.net/info/current/examples/h2o_vqz_fp_explicit.com This is an example for using multiple basis sets for density fitting and resolution of the identity
11 BASIS INPUT 78 ***,h2o geom={o; h1,o,r; h2,o,r,h1,theta} r=0.97 ang theta=104 basis={ default,avtz set,df default,avtz/mp2fit !density fitting basis set,jk default,avtz/jkfit !density fitting basis for Fock and exchange matrices set,ri default,avtz/optri !ri cabs basis } hf ccsd(t)-f12,df_basis=df,df_basis_exch=jk,ri_basis=ri http://www.molpro.net/info/current/examples/h2o_basissets1.com The following two examples yield identical results: ***,h2o geom={o; h1,o,r; h2,o,r,h1,theta} r=0.97 ang theta=104 basis={ default,avtz set,df,context=mp2fit default,avtz !density fitting basis set,jk,context=jkfit default,avtz !density fitting basis for Fock and exchange matrices set,ri,context=optri default,avtz !ri cabs basis } hf ccsd(t)-f12,df_basis=df,df_basis_exch=jk,ri_basis=ri http://www.molpro.net/info/current/examples/h2o_basissets2.com ***,h2o geom={o; h1,o,r; h2,o,r,h1,theta} r=0.97 ang theta=104 basis=avtz hf ccsd(t)-f12,df_basis=avtz/mp2fit,df_basis_exch=avtz/jkfit,ri_basis=avtz/optri http://www.molpro.net/info/current/examples/h2o_basissets3.com In the latter example, the speciations mp2fit and jkfit, respectively, can be omitted since these contexts are defaults for df basis and df basis exch, respectively.
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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
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
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Page 77 and 78: 7 FILE HANDLING 44 7.4 DATA The DAT
Page 79 and 80: 8 VARIABLES 46 Numbers: Logicals: S
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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 101 and 102: 10 MOLECULAR GEOMETRY 68 entries. D
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Page 105 and 106: 11 BASIS INPUT 72 • The Binning/C
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
Page 121 and 122: 14 INTEGRATION 88 THR D3EXT THREST
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
Page 135 and 136: 16 THE SCF PROGRAM 102 16.3 Saving
Page 137 and 138: 16 THE SCF PROGRAM 104 r1=1.85,r2=1
Page 139 and 140: 16 THE SCF PROGRAM 106 16.9.1 Level
Page 141 and 142: 17 THE DENSITY FUNCTIONAL PROGRAM 1
Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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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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