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6 PROGRAM CONTROL 41 MASSV / AU = -14.84964285 DARWIN / AU = 11.25455679 EREL / AU = -3.59508606
6 PROGRAM CONTROL 42 Table 5: One-electron operators and their components Generic Parity Components Description name OV 1 Overlap EKIN 1 Kinetic energy POT 1 potential energy DELTA 1 delta function DEL4 1 ∆ 4 DARW 1 one-electron Darwin term, i.e., DELTA with appropriate factors summed over atoms. MASSV 1 mass-velocity term, i.e., DEL4 with appropriate factor. REL 1 total Cowan-Griffin Relativistic correction, i.e., DARW+MASSV. DM 1 DMX, DMY, DMZ dipole moments SM 1 XX, YY, ZZ, XY, XZ, YZ second moments TM 1 XXX, XXY, XXZ, XYY, XYZ, XZZ, YYY, YYZ, YZZ, ZZZ third moments MLTPn 1 all unique Cartesian products of order n multipole moments QM 1 QMXX, QMYY, QMZZ, QMXY, QMXZ, QMYZ, quadrupole moments and R 2 QMRR=XX + YY + ZZ, QMXX=(3 XX - RR)/2, QMXY=3 XY / 2 etc. EF 1 EFX, EFY, EFZ electric field FG 1 FGXX, FGYY, FGZZ, FGXY, FGXZ, FGYZ electric field gradients DMS 1 DMSXX, DMSYX, DMSZX, DMSXY, DMSYY, DMSZY, DMSXZ, DMSYZ, DMSZZ diamagnetic shielding tensor LOP -1 LX, LY, LZ Angular momentum operators ˆL x , ˆL y , ˆL z LOP2 1 LXLX, LYLY, LZLZ, one electron parts of products of LXLY, LXLZ, LYLZ angular momentum operators. The symmetric combinations 1 2 (ˆL x ˆL y + ˆL y ˆL x ) etc. are computed VELO -1 D/DX, D/DY, D/DZ velocity LS -1 LSX, LSY, LSZ spin-orbit operators ECPLS -1 ECPLSX, ECPLSY, ECPLSZ ECP spin-orbit operators
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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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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
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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 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
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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Page 107 and 108: 11 BASIS INPUT 74 The specification
Page 109 and 110: 11 BASIS INPUT 76 the exponents of
Page 111 and 112: 11 BASIS INPUT 78 ***,h2o geom={o;
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
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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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