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21 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY 169 r=[3,4,5,6,7,8,9,10] ang i=1 geometry={Li F,1,r(i)} basis=vtz,F=avtz hf do i=1,#r {multi closed,3,0,0,0 occ, 5,2,2,0 state,2 canonical,ci} !Hartree-Fock !loop over range of bond distances !SA-CASSCF for 2 states {rs2,MIX=2,INIT state,1,1} !single state CASPT2 for reference state 1 e1_caspt2(i)=energy !unmixed caspt2 energy for ground state {rs2,MIX=2 state,1,2} !single state CASPT2 for reference state 2 e2_caspt2(i)=energy !unmixed caspt2 energy for excited state e1_mscaspt2(i)=msenergy(1) !ms-caspt2 energy for ground state e2_mscaspt2(i)=msenergy(2) !ms-caspt2 energy for excited state enddo {table,r,e1_caspt2,e2_caspt2,e1_mscaspt2,e2_mscaspt2 title,SS-SR-CASPT2 for LiF plot,file=’lif_sr_mscaspt2.plot’ } http://www.molpro.net/info/current/examples/lif_sr_mscaspt2.com This produces the plot -107 SS-SR-CASPT2 for LiF -107.05 -107.1 E1_CASPT2 E2_CASPT2 E1_MSCASPT2 E2_MSCASPT2 -107.15 -107.2 3 4 5 6 7 8 9 10 R
21 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY 170 21.3.2 Performing MS-MR-CASPT2 calculations In the case of multi-state multi-reference CASPT2 calculations, only a single run is needed: {RS2,MIX=nstates, options STATE,nstates} Example: MS-MR-CASPT2 calculation for LiF r=[3,4,5,6,7,8,9,10] ang i=1 geometry={Li F,1,r(i)} basis=vtz,F=avtz hf do i=1,#r {multi closed,3,0,0,0 occ, 5,2,2,0 state,2 canonical,ci} {rs2,MIX=2 state,2} e1_caspt2(i)=energy(1) e2_caspt2(i)=energy(2) !Hartree-Fock !loop over range of bond distances !SA-CASSCF for 2 states !2-state CASPT2 with 2 reference states !unmixed caspt2 energy for ground state !unmixed caspt2 energy for ground state e1_mscaspt2(i)=msenergy(1) e2_mscaspt2(i)=msenergy(2) enddo !ms-caspt2 energy for ground state !ms-caspt2 energy for excited state {table,r,e1_caspt2,e2_caspt2,e1_mscaspt2,e2_mscaspt2 title,MS-MR-CASPT2 for LiF plot,file=’lif_mr_mscaspt2.plot’ } http://www.molpro.net/info/current/examples/lif_mr_mscaspt2.com This produces the plot
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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
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5 INTRODUCTORY EXAMPLES 26 In the a
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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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Page 151 and 152: 17 THE DENSITY FUNCTIONAL PROGRAM 1
Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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Page 161 and 162: 18 ORBITAL LOCALIZATION 128 18.9 Op
Page 163 and 164: 19 THE MCSCF PROGRAM MULTI 130 f) c
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Page 167 and 168: 19 THE MCSCF PROGRAM MULTI 134 WF,6
Page 171 and 172: 19 THE MCSCF PROGRAM MULTI 138 or C
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Page 181 and 182: 20 THE CI PROGRAM 148 ***,N2 geomet
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Page 199 and 200: 21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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Page 209 and 210: 22 NEVPT2 CALCULATIONS 176 IHINT=0
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Page 215 and 216: 24 THE CLOSED SHELL CCSD PROGRAM 18
Page 221 and 222: 25 EXCITED STATES WITH EQUATION-OF-
Page 229 and 230: 27 THE MRCC PROGRAM OF M. KALLAY (M
Page 235 and 236: 28 SMILES 202 This code is not incl
Page 237 and 238: 29 LOCAL CORRELATION TREATMENTS 204
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29 LOCAL CORRELATION TREATMENTS 220
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29 LOCAL CORRELATION TREATMENTS 222
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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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