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42 GEOMETRY OPTIMIZATION (OPTG) 329 4 3 RCN RNH ALPHA 2 1 0 -3 -2 -1 0 1 2 IRC 42.4.7 Optimizing counterpoise corrected energies Geometry optimization of counterpoise corrected energies is possible by performing for the total system as well as for each individual fragment separate FORCE calculations. The gradients and energies are added using the ADD directive. This requires that NOORIENT has been specified in the geometry input, in order to avoid errors due to unintended rotation of the system. This default can be disabled using the NOCHECK option, see ADD above. The way a counterpoise corrected geometry optimization works is shown in the following example. Note that the total counterpoise corrected energy must be optimized, not just the interaction energy, since the interaction energy depends on the monomer geometries and has a different minimum than the total energy. The interaction energy could be optimized, however, if the monomer geometries were frozen. In any case, the last calculation before calling OPTG must be the calculation of the total system at the current geometry (in the example below the dimer calculation), since otherwise the optimizer gets confused.
42 GEOMETRY OPTIMIZATION (OPTG) 330 ***,HF dimer MP2/CP optimization with relaxed monomers basis=avtz gthresh,energy=1.d-8 ! INITIAL VALUES OF GEOMETRY VARIABLES RFF= 5.3 R1= 1.76 R2 = 1.75 THETA1 = 7.0 THETA2 = 111 symmetry,x orient,noorient geometry={ f1 f2 f1 rff h1 f1 r1 f2 theta1 h2 f2 r2 f1 theta2 h1 180.} label: text, CALCULATION AT LARGE SEPARATION rff_save=rff rff=1000 !save current rff distance !dimer calculation at large separation text, HF1 dummy,f2,h2; {hf;accu,16} mp2; ehf1inf=energy forces; !second hf is now dummy !scf for first monomer !mp2 for first monomer !save mp2 energy in variable !compute mp2 gradient for first monomer text, HF2 dummy,f1,h1; {hf;accu,16} mp2; ehf2inf=energy forces; add,1 einf=ehf1inf+ehf2inf rff=rff_save !first hf is now dummy !scf for second monomer !mp2 for second monomer !save mp2 energy in variable !compute mp2 gradient for second monomer !add to previous gradient !total energy of unrelaxed momomers !reset HF - HF distance to current value text, CP calculation for HF1 MONOMER dummy,f2,h2; {hf;accu,16} mp2; ehf1=energy forces; add,-1 !second hf is now dummy !scf for first monomer !mp2 for first monomer !save mp2 energy in variable !compute mp2 gradient for first monomer !subtract from previous gradient text, CP calculation for HF2 MONOMER dummy,f1,h1; {hf;accu,16} mp2; ehf2=energy forces; add,-1 !first hf is now dummy !scf for second monomer !mp2 for second monomer !save mp2 energy in variable !compute mp2 gradient for first monomer !subtract from previous gradient text, DIMER CALCULATION dummy !reset dummies {hf;accu,16} !scf for dimer mp2; !mp2 for dimer
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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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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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Page 313 and 314: 39 THE VB PROGRAM CASVB 280 39 THE
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Page 325 and 326: 40 SPIN-ORBIT-COUPLING 292 integral
Page 327 and 328: 40 SPIN-ORBIT-COUPLING 294 40.6.1 P
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Page 331 and 332: 41 ENERGY GRADIENTS 298 41 ENERGY G
Page 333 and 334: 41 ENERGY GRADIENTS 300 state2) and
Page 335 and 336: 41 ENERGY GRADIENTS 302 ZMAT OPT3N
Page 337 and 338: 42 GEOMETRY OPTIMIZATION (OPTG) 304
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Page 367 and 368: 43 VIBRATIONAL FREQUENCIES (FREQUEN
Page 373 and 374: 45 MINIMIZATION OF FUNCTIONS 340 45
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Page 385 and 386: 47 POTENTIAL ENERGY SURFACES (SURF)
Page 395 and 396: 48 POLYNOMIAL REPRESENTATIONS (POLY
Page 397 and 398: 49 THE VSCF PROGRAM (VSCF) 364 THER
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Page 403 and 404: 52 THE COSMO MODEL 370 52 THE COSMO
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Page 407 and 408: 54 THE TDHF AND TDKS PROGRAMS 374 o
Page 409 and 410: 55 ORBITAL MERGING 376 MOVE command
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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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