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51 VIBRATIONAL MP2 (VMP2) 369 51 VIBRATIONAL MP2 (VMP2) VMP2,options The VMP2 program allows to perform 2nd order vibrational Møller-Plesset calculations. The program has been implemented in a grid-based and a polynomial-based version. Most of the keywords as described for the VCI program are also valid for the VMP2 program, i.e. TYPE, CITYPE, LEVEX, CIMAX, NGRID, NDIM, NBAS, PMP, COMBI, THERMO, DIPOLE, ROTJ, MPG and INFO. memory,20,m basis=vdz orient,mass geomtyp=xyz geometry={ 3 Water O 0.0675762564 0.0000000000 -1.3259214590 H -0.4362118830 -0.7612267436 -1.7014971211 H -0.4362118830 0.7612267436 -1.7014971211 } hf mp2 optg {frequencies,symm=auto print,low=50} label1 {hf start,atden} {mp2 cphf,1} surf,start1D=label1,dipole=1,sym=auto poly,pmp=1,dipole=1,show=1 vscf,type=poly,pmp=2,dipole=1 vmp2,type=poly,pmp=3,dipole=1 http://www.molpro.net/info/current/examples/vmp2.com
52 THE COSMO MODEL 370 52 THE COSMO MODEL The Conductor-like Screening Model (COSMO) (A. Klamt and G. Schüürmann, J. Chem. Soc. Perkin Trans. II 799-805 (1993)) is currently available for HF (RHF,UHF) and DFT (RKS,UKS) energy calculations and the corresponding gradients. The COSMO model is invoked by the COSMO card: COSMO[,option 1 =value 1 , option 2 =value 2 ,...] where option can be NPPA size of the underlying basis grid. The value must satisfy: value = 10 × 3 k × 4 l + 2 (default = 1082; type integer). NSPA CAVITY EPSILON DISEX ROUTF PHSRAN AMPRAN RSOLV MAXNPS number of segments for non hydrogen atoms. The value must satisfy: values = 10 × 3 k × 4 l + 2 (default = 92; type integer). the intersection seams of the molecular surface are closed (1) or open (0) (default = 1; type integer). dielectric permittivity (default = -1.d0, which means ε = ∞; type real) distance criteria for the A-matrix setup. Short range interactions (segment centre distances ¡ DISEX × mean atomic diameter) are calculated using the underlying basis grid. Long range interactions are calculated via the segment centres (default = 10.d0; type float). factor used for outer cavity construction. The radii of the outer cavity are defined as: ri out = r i + ROUT F × RSOLV (default = 0.85d0; type float) phase offset of coordinate randomization (default = 0.d0; type float) amplitude factor of coordinate randomization (default = 1.0d-5; type float) additional radius for cavity construction (default = -1d0, the optimized H radius is used; type float). maximal number of surface segments (default = -1, will be estimated; type integer). It is recommended to change the default values for problematic cases only. By default the program uses optimized radii if existent and 1.17×vdW radius else. The optimized radii [Å] are: H=1.30, C=2.00, N=1.83, O=1.72, F=1.72, S=2.16, Cl=2.05, Br=2.16, I=2.32. Own proposals can be given directly subsequent to the cosmo card: RAD,symbol, radius where the radius has to be given in Å. Example: cosmo rad,O,1.72 rad,H,1.3 Output file:
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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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Page 351 and 352: 42 GEOMETRY OPTIMIZATION (OPTG) 318
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Page 397 and 398: 49 THE VSCF PROGRAM (VSCF) 364 THER
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Page 423 and 424: A INSTALLATION GUIDE 390 the result
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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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