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C DENSITY FUNCTIONAL DESCRIPTIONS 443 C.32 PW92C: Perdew-Wang 1992 GGA Correlation Functional Electron-gas correlation energy. T = [0.031091,0.015545,0.016887], U = [0.21370,0.20548,0.11125], V = [7.5957,14.1189,10.357], W = [3.5876,6.1977,3.6231], X = [1.6382,3.3662,0.88026], Y = [0.49294,0.62517,0.49671], P = [1,1,1], f = ρ ε (ρ (a),ρ (b)), ε (α,β) = e(r (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 ) − e(r (α,β),T 3,U 3 ,V 3 ,W 3 ,X 3 ,Y 3 ,P 3 )ω (ζ (α,β)) ( 1 − (ζ (α,β)) 4) c + (e(r (α,β),T 2 ,U 2 ,V 2 ,W 2 ,X 2 ,Y 2 ,P 2 ) − e(r (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 ))ω (ζ (α,β))(ζ (α,β)) 4 , (405) (406) (407) (408) (409) (410) (411) (412) (413) r (α,β) √ = 1/4 3 √ 34 2/3 3 1 (414) π (α + β) , ζ (α,β) (415) = α − β α + β , ω (z) (416) = (1 + z) 4/3 + (1 − z) 4/3 − 2 √ , 2 3 2 − 2 e(r,t,u,v,w,x,y, p) = −2t (1 c = 1.709921. + 1/2 (417) ( + ur)ln 1 ) 1 t (v √ r + wr + xr 3/2 + yr p+1 , ) (418)
C DENSITY FUNCTIONAL DESCRIPTIONS 444 C.33 STEST: Test for number of electrons g = ρ (s). (419) C.34 TH1: Tozer and Handy 1998 Density and gradient dependent first row exchange-correlation functional. t = [7/6,4/3,3/2,5/3,4/3,3/2,5/3, 11 (420) 6 ,3/2,5/3, 11 11 ,2,3/2,5/3, 6 6 ,2,7/6,4/3,3/2,5/3,1], u = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0], v = [0,0,0,0,1,1,1,1,2,2,2,2,0,0,0,0,0,0,0,0,0], w = [0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0], (421) (422) (423) ω = [ n = 21, R i = (ρ (a)) t i + (ρ (b)) t i , ( ) ρ (a) − ρ (b) 2u S i = i , ρ X i = 1/2 Y i = ( √σ ) ( (aa) v √σ ) i + (bb) v i ρ 4/3v i ( σ (aa) + σ (bb) − 2 √ σ (aa) √ ) σ (bb) w i ρ 8/3 , , (424) −0.728255,0.331699, −1.02946,0.235703, −0.0876221,0.140854,0.0336982, −0.0353615,0.00497930, −0.0645900,0.0461795, −0.00757191, −0.00242717,0.0428140, −0.0744891,0.0386577, −0.352519,2.19805, −3.72927,1.94441,0.128877], (425) (426) (427) (428) (429) f = G = n ∑ i=1 n ∑ i=1 ω i R i S i X i Y i , (√ ) ( ) 1/2ω i (ρ (s)) t i σ (ss) vi σ (ss) ( ) w i (ρ (s)) 4/3v i −1 (ρ (s)) 8/3 . (430) (431)
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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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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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Page 429 and 430: A INSTALLATION GUIDE 396 -gfortran
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Page 433 and 434: A INSTALLATION GUIDE 400 --noverbos
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Page 489 and 490: D LICENSE INFORMATION 456 D.1 BLAS
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Page 493 and 494: INDEX 460 DFTTHRESH, 109 Difference
Page 495 and 496: INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
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