MOLPRO

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A INSTALLATION GUIDE 395 5. configure prompts for the optional bin directory (INSTBIN) for linking <strong>MOLPRO</strong>. This directory should be one normally in the PATH of all users who will access <strong>MOLPRO</strong>, and its specification will depend on whether the installation is private or public. 6. configure prompts for the Molpro installation directory (PREFIX). 7. configure prompts for the destination directory for documentation. This should normally be a directory that is mounted on a worldwide web server. This is only relevant if the documentation is also going to be installed from this directory (see below). The full list of command-line options recognized by configure are: -af90 -aims -auto-ga-mpich2 use Absoft Pro Fortran compiler compile aims code auto-build GA with MPI and MPICH2 (experimental) -auto-ga-mvapich2 auto-build GA with MPI and MVAPICH2 (experimental) -auto-ga-openmpi -auto-ga-tcgmsg auto-build GA with MPI and Open MPI (experimental) auto-build GA with TCGMSG (experimental) -auto-ga-tcgmsg-mpich2 auto-build GA with TCGMSG-MPI and MPICH2 (experimental) -auto-ga-tcgmsg-mvapich2 auto-build GA with TCGMSG-MPI and MVAPICH2 (experimental) -auto-ga-tcgmsg-openmpi auto-build GA with TCGMSG-MPI and Open MPI (experimental) -auto-mpich2 -auto-mvapich2 -auto-openmpi -batch -blas -blaspath -cc -clearspeed -clearspeedbase -cuda auto-build MPICH2 (experimental) auto-build MVAPICH2 (experimental) auto-build Open MPI (experimental) run script non-interactively use external BLAS library specify blas library path use C compiler named cc compile clearspeed code specify clearspeed base path for includes and libraries try to get settings for compiling CUDA code -f specify Molpro fortran pre-processor flags -f90 use f90 Fortran compiler -fcc -force-link -fort -frt use Fujitsu C compiler Force linking of main executable use fort Fortran compiler use frt Fortran compiler -g95 use G95 Fortran compiler -gcc -gforker use GNU Compiler Collection C compiler Use settings for mpich2 configured with gforker option
A INSTALLATION GUIDE 396 -gfortran use gfortran Fortran compiler -hdf5 use external HDF5 library -hdf5path specify HDF5 library path -i386 use settings for i386 machine -i4 Makes default integer variables 4 bytes long -i686 use settings for i686 machine -i8 Makes default integer variables 8 bytes long -icc use Intel C compiler -ifort use Intel Fortran compiler -inst-pl append PL to PREFIX when running make install -intel-mpi-lsf Use settings for Intel MPI with LSF -lapack use external LAPACK library -lapackpath specify LAPACK library path -letter specify letter latex paper size -Linux use settings for Linux kernel -mpp produce parallel Molpro -mppbase specify mpp base path for includes and libraries -mppx produce trivial parallel Molpro -nagfor use NAG Fortran compiler -natom max number of atoms -nbasis max number of basis functions -noblas Don’t use external BLAS library -noclearspeed do not compile clearspeed code -nocuda don’t compile CUDA code -nocxx do not compile C++ code -nohdf5 don’t use external HDF5 library -nolapack don’t use external LAPACK library -nolargefiles Do not use largefiles -noopenmp compile without openmp -nprim max number of primitives -nrec max number of records -nstate max number of states per symmetry -nsymm max number of state symmetries -nvalence max number of valence orbitals -nvcc use NVIDIA CUDA C compiler -opencc use Open64 C compiler -openf90 use Open64 Fortran compiler -openmp compile with openmp -openmpi Use settings for standard openmpi
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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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C DENSITY FUNCTIONAL DESCRIPTIONS 4
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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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