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31 EXPLICITLY CORRELATED METHODS 239 memory,32,m gthresh,energy=1.d-8 geometry={br;br,br,rmin} rmin=2.281 ANG basis={ ecp,Br,ecp10mdf sp,Br,aug-cc-pVTZ-PP;c; d,Br,338.996,103.217,42.3638,18.4356,8.37254,3.80222,1.68677,0.677520 c,1.8,0.001524,0.015673,0.072400,0.186303,0.323881,0.374534,0.257418,0.068051 d,Br,2.9173,0.6300,0.2228 f,Br,1.4417 set,dfmp s,Br,40.9778,22.0940,14.1569,6.30933,3.49893,2.07145,1.22411,0.706125,0.421245,0.235424,0.13341 p,Br,31.5779,17.7012,10.3673,5.56829,3.34725,1.86205,1.12814,0.520803,0.290648,0.155863 d,Br,35.4419,14.4095,7.13728,4.02429,2.19901,1.18121,0.537101,0.320289,0.151982 f,Br,16.6283,7.92639,3.69263,1.89967,1.02171,0.418748 g,Br,58.3022,21.9356,7.85160,5.60937,2.04334,1.37529 h,Br,7.51453,3.15089 set,ri s,Br,18.7563,9.07737,4.87021,2.00555,0.900841,0.080149 p,Br,26.0294,17.4402,5.55778,3.70554,2.47230,1.18351,0.511543,0.177391 d,Br,15.9542,11.4584,8.89027,1.44361,0.945611,0.334128 f,Br,42.4889,15.5186,10.3279,6.36172,2.80704,0.961178,0.415934 g,Br,24.3260,9.29525,3.78033,1.65385,0.919948 h,Br,18.4810,7.54637,2.84990,0.966374 i,Br,11.4466 } explicit,ri_basis=ri,df_basis=dfmp,df_basis_exch=def2-qzvpp/jkfit hf;accu,16 i=1 {mp2-f12,gem_beta=[1.25];core,2,1,1,,2,1,1} emp2f12(i)=energy-energr ef12_vv(i)=energ_vv ef12_cv(i)=energ_cv ef12_cc(i)=energ_cc $beta(i)=’[1.25]’ i=i+1 {mp2-f12,gem_beta=[0.8,1.7];core,2,1,1,,2,1,1} emp2f12(i)=energy-energr ef12_vv(i)=energ_vv ef12_cv(i)=energ_cv ef12_cc(i)=energ_cc $beta(i)=’[0.8,1.7]’ i=i+1 {mp2-f12,gem_beta=[0.8,1.7,2.2];core,2,1,1,,2,1,1} emp2f12(i)=energy-energr ef12_vv(i)=energ_vv ef12_cv(i)=energ_cv ef12_cc(i)=energ_cc $beta(i)=’[0.8,1.7,2.2]’ table,beta,ef12_cc,ef12_cv,ef12_vv,emp2f12 Title,Results for Br2, basis vdz-f12 http://www.molpro.net/info/current/examples/br2_f12_multgem.com
31 EXPLICITLY CORRELATED METHODS 240 31.10 CCSD(T)-F12 The CCSD-F12 and UCCSD-F12 programs first do DF-MP2-F12/3C(FIX) (closed-shell) or DF-RMP2-F12/3C(FIX) (open-shell) calculations, and then perform the CCSD-F12 (UCCSD- F12) without density fitting. By default, the CCSD-F12A and CCSD-F12B energies are both computed. A specific method can be requested by appending A or B to the -F12 suffix. Furthermore, instead of the 3C(FIX) ansatz, different ansätze (e.g. 3C) can be used. In this case the amplitudes of the explicitly correlated terms are determined in the MP2-F12 calculation and kept fixed in the CCSD-F12. It should be noted that these methods involve approximations and do not yield the exact CCSD- F12 energies. Preliminary experience has shown that the CCSD-F12A method slightly overestimates the correlation energies, while CCSD-F12B underestimates them. For AVDZ or AVTZ basis sets, CCSD-F12A usually gives very good results, but for larger basis sets it may overestimate the basis set limit and converge from below to the limit. Thus, convergence may not be monotonic, and extrapolation of the correlation energies should not be attempted. CCSD-F12B usually converges monotonically from below to the limit and gives best results for AVQZ and larger basis sets. Thus, we currently recommend CCSD-F12A for AVDZ and AVTZ basis sets, and CCSD-F12B for larger basis sets (rarely needed). The perturbative triples correction can be invoked by using CCSD(T)-F12 or UCCSD(T)-F12. There is no direct F12 correction to the triples, and therefore the basis set error of the triples is not affected by the F12 (small changes of the triples energy arise from the fact that the doubles amplitudes are affected by the F12 terms). In many cases, a simple and pragmatic improvement of the triples energy can be obtained by scaling the triples energy contribution as ∆E (T ∗) = ∆E (T ) ∗ Ecorr MP2−F12 /Ecorr MP2 This can be done automatically by setting option SCALE TRIP=1, i.e. CCSD(T)-F12,SCALE TRIP=1 31.11 DF-LMP2-F12 calculations with local approximations Local variants of the DF-MP2-F12 methods are invoked by the commands DF-LMP2-F12 with ansatz 3*A(loc). These calculations are performed with a different program than non-local calculations, and currently do not include the perturbative CABS singles correction (since CABS is not used in this program). The (loc) option implies that the LMP2 calculation with domain approximations is performed, and by default a local projector as described in H.-J. Werner, J. Chem. Phys. (submitted, 2008) is used. This yields very similar energies as the DF-LMP2- F12/3*A(D,NOX) method with full domains at lower cost, and the method can be applied to quite large molecules. The local projector can also be used with other ansätze, by specifying, e.g. ANSATZ=3C(loc), but in this case the local projection is only simulated and does not save any time. Whether or not the local projector is used depends on the option USEPAO, see below. Special options for these local variants are (local RI works only with ansatz 3*A): PAIRS Specifies which pairs to be treated by R12 or F12 (STRONG|CLOSE|WEAK|ALL; pairs up to the given level are included). The default is ALL. Note that even with ALL very distant pairs are neglected if these are neglected in the LMP2 as well.
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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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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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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
Page 257 and 258: 30 LOCAL METHODS FOR EXCITED STATES
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Page 261 and 262: 31 EXPLICITLY CORRELATED METHODS 22
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Page 277 and 278: 32 THE FULL CI PROGRAM 244 32 THE F
Page 279 and 280: 33 SYMMETRY-ADAPTED INTERMOLECULAR
Page 289 and 290: 34 PROPERTIES AND EXPECTATION VALUE
Page 301 and 302: 35 RELATIVISTIC CORRECTIONS 268 •
Page 303 and 304: 36 DIABATIC ORBITALS 270 This proce
Page 305 and 306: 37 NON ADIABATIC COUPLING MATRIX EL
Page 307 and 308: 38 QUASI-DIABATIZATION 274 This cal
Page 309 and 310: 38 QUASI-DIABATIZATION 276 ***,h2s
Page 311 and 312: 38 QUASI-DIABATIZATION 278 ***,h2s
Page 313 and 314: 39 THE VB PROGRAM CASVB 280 39 THE
Page 315 and 316: 39 THE VB PROGRAM CASVB 282 configu
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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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