MOLPRO

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A INSTALLATION GUIDE 403 A.3.13 Ubuntu 10.04 (32-bit) Installing MOLPRO from source on Ubuntu 10.04 Linux can be done very easily using only free software. These notes assume a standard installation of Ubuntu 10.04. For all builds one should install the following additional packages via apt-get: build-essential gfortran curl zlib1g-dev provides GNU C++ compiler, provides GNU Fortran compiler, provides curl for downloading patches provides a library for zipped files. Optionally one can choose to install: libblas-dev liblapack-dev provides a BLAS library, provides a LAPACK library, which will be used instead of compiling the equivalent MOLPRO routines. Serial MOLPRO After unpacking MOLPRO one can simply type ./configure -batch -gcc -gfortran make to build MOLPRO. Parallel MOLPRO using the Global Arrays with MPI should be installed via apt-get: The following additional packages mpich-bin libmpich1.0-dev openssh-server provides MPI-1 library provides MPI-1 library provides ssh access to localhost Set up password-less ssh by running the following commands and not entering a password when prompted:: ssh-keygen -t rsa cat ˜/.ssh/id_rsa.pub >> ˜/.ssh/authorized_keys This must be done for each user account which will be running MOLPRO. The latest stable version of the Global Arrays toolkit should be downloaded. Build and test the Global Arrays toolkit with: make TARGET=LINUX FC=gfortran CC=gcc USE_MPI=1 \ MPI_LIB=/usr/lib/mpich/lib \ MPI_INCLUDE=/usr/lib/mpich/include LIBMPI=-lmpich mpirun ./global/testing/test.x Then configure and build MOLPRO with: ./configure -batch -gcc -gfortran \ -mpp -mppbase /path/to/directory/ga-4-3-3 make
A INSTALLATION GUIDE 404 A.3.14 Installation on a Cygwin system On a Windows machine Cygwin should be installed. In addition to the default package list one should also install the packages listed in table 15. If undertaking development work table 16 Package Package Group Reason gcc4 Devel For compiling C files gcc4-fortran Devel For compiling Fortran files gcc4-g++ Devel For compiling C++ files make Devel need GNU make curl Web curl needed for patcher contains a list of potentially useful packages. Table 15: Cygwin requirments for user install Package Package Group Reason bison Devel bison gdb Devel gdb libxslt Gnome xsltproc openssh Net ssh vim Editors vi wget Web wget, alternative to curl for patcher Table 16: Cygwin packages for developers With the above steps Molpro should now configure and will treat Cygwin as a generic Linux system. Once the program has been built it can be run in the normal way under Cygwin. A.3.15 Parallel installation on 64-bit MacOS 10.6.4 standalone machine This section contains notes and examples for building some of the programs needed for building parallel Molpro. It is not complete or extensive, and in all cases one should refer directly to the documentation of the program in question and forward any queries directly there. Building MPICH2-1.3 The following instructions are for building MPICH2 with ifort and installing in /usr/local/mpich2-nemesis. ./configure --with-device=ch3:nemesis --with-pm=gforker \ --prefix=/usr/local/mpich2-nemesis --enable-fc FC=ifort \ --enable-cc CC=gcc --enable-cxx CXX=g++ make sudo make install Building Global Arrays The following instructions are for building GA using the MPICH2 installation detailed in the previous section. make CC=gcc FC=ifort TARGET=MACX64 USE_MPI=y \ MPI_LIB=/usr/local/mpich2-nemesis/lib \
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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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Page 397 and 398: 49 THE VSCF PROGRAM (VSCF) 364 THER
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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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