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12 EFFECTIVE CORE POTENTIALS 81 12.3 Example for explicit ECP input ***,CU ! SCF d10s1 -> d9s2 excitation energy of the Cu atom ! using the relativistic Ne-core pseudopotential ! and basis of the Stuttgart/Koeln group. gprint,basis,orbitals geometry={cu} basis ECP,1,10,3; ! ECP input 1; ! NO LOCAL POTENTIAL 2,1.,0.; 2; ! S POTENTIAL 2,30.22,355.770158;2,13.19,70.865357; 2; ! P POTENTIAL 2,33.13,233.891976;2,13.22,53.947299; 2; ! D POTENTIAL 2,38.42,-31.272165;2,13.26,-2.741104; ! (8s7p6d)/[6s5p3d] BASIS SET s,1,27.69632,13.50535,8.815355,2.380805,.952616,.112662,.040486,.01; c,1.3,.231132,-.656811,-.545875; p,1,93.504327,16.285464,5.994236,2.536875,.897934,.131729,.030878; c,1.2,.022829,-1.009513;C,3.4,.24645,.792024; d,1,41.225006,12.34325,4.20192,1.379825,.383453,.1; c,1.4,.044694,.212106,.453423,.533465; end rhf; e1=energy {rhf;occ,4,1,1,1,1,1,1;closed,4,1,1,1,1,1;wf,19,7,1;} e2=energy de=(e2-e1)*toev ! Delta E = -0.075 eV http://www.molpro.net/info/current/examples/cu_ecp_explicit.com
13 CORE POLARIZATION POTENTIALS 82 12.4 Example for ECP input from library ***,AuH ! CCSD(T) binding energy of the AuH molecule at r(exp) ! using the scalar-relativistic 19-valence-electron ! pseudopotential of the Stuttgart/Koeln group gprint,basis,orbitals; geometry={au} basis={ ecp,au,ECP60MWB; ! ECP input spd,au,ECP60MWB;c,1.2; ! basis set f,au,1.41,0.47,0.15; g,au,1.2,0.4; spd,h,avtz;c; } rhf; {rccsd(t);core,1,1,1,,1;} e1=energy geometry={h} rhf e2=energy; rAuH=1.524 ang ! molecular calculation geometry={au;h,au,rAuH} hf; {ccsd(t);core,2,1,1;} e3=energy de=(e3-e2-e1)*toev ! binding energy = 3.11 eV http://www.molpro.net/info/current/examples/auh_ecp_lib.com 13 CORE POLARIZATION POTENTIALS 13.1 Input options The calculation of core-polarization matrix elements is invoked by the CPP card, which can be called at an arbitrary position in the <strong>MOLPRO</strong> input, provided the integrals have been calculated before. The CPP card can have the following three formats: • CPP,INIT,ncentres; • CPP,ADD[,factor]; • CPP,SET[,fcpp]; CPP,INIT,< ncentres >; abs(< ncentres >) further cards will be read in the following format: < atomtype >,< ntype >,< α d >,< α q >,< β d >,< cuto f f >; < atomtype > corresponds to the recognition of the atomic centres in the integral part of the program, < ntype > fixes the form of the cutoff-function (choose 1 for Stoll/Fuentealba and 2 for Mueller/Meyer); < α d > is the static dipole polarizability, < α q > is the static quadrupole polarizability, < β d > is the first non-adiabatic correction to the dipole-polarizability and
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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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Page 77 and 78: 7 FILE HANDLING 44 7.4 DATA The DAT
Page 79 and 80: 8 VARIABLES 46 Numbers: Logicals: S
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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
Page 105 and 106: 11 BASIS INPUT 72 • The Binning/C
Page 107 and 108: 11 BASIS INPUT 74 The specification
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Page 117 and 118: 14 INTEGRATION 84 14.1 Sorted integ
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Page 123 and 124: 14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 125 and 126: 14 INTEGRATION 92 Table 7: Default
Page 127 and 128: 15 DENSITY FITTING 94 DF-HF,DF_BASI
Page 129 and 130: 15 DENSITY FITTING 96 LOCFIT F12 LO
Page 131 and 132: 16 THE SCF PROGRAM 98 16 THE SCF PR
Page 133 and 134: 16 THE SCF PROGRAM 100 16.1.4 Optio
Page 135 and 136: 16 THE SCF PROGRAM 102 16.3 Saving
Page 137 and 138: 16 THE SCF PROGRAM 104 r1=1.85,r2=1
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Page 141 and 142: 17 THE DENSITY FUNCTIONAL PROGRAM 1
Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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Page 163 and 164: 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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