"MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs."

• A Fortran 90 and GNU C compiler.
• Approximately 200Mb free disk space for use during compilation.
• At least one large scratch file system for the program I/O.
• GNU make

1. Ensure that pgf90 is in your shell's PATH.
2. Unzip and untar the MOLPRO package in your build directory.
3. cd into the new molpro2002.6 directory
4. Run the following command to configure:

   ./configure -pgf90

   This will create the CONFIG file. Note you may need to enter information during this configuration such as whether large files are supported, the location of BLAS library, where the MOLPRO executable and its library will be installed, and your MOLPRO license key. Example of the configuration:
   

   mymachine% ./configure -pgf90
   
   Building program for processor type=amd64
   Program may not run on athlon/p3/p4 systems
   You can choose another processor type using the athlon|p3|p4 options
   
   Machine architecture is unix unix-i8 unix-linux unix-linux-x86_64
   Do you want to use large files? (y/n, default y) 
   y
   Using large files
   pgf90 Rel 5.2-1
   searching for blas libraries...
   BLASLIB=
    Object library exists
   Enter max number of atoms [ 200]: 200
   Enter max number of valence orbitals [ 300]: 300
   Enter max number of basis functions [2000]: 2000
   
   If you wish to use a system BLAS library, please give the maximum
   level (0, 1, 2, 3) of BLAS to be supplied by the system
   (default 0): 
   0
   Installed binaries directory [/usr/local/bin]
   
   Installed auxiliary directory [/usr/local/lib/molpro-Linux-x86_64-i8-2002.6]
   
   parse-x86_64-unknown-linux-gnu-i8.o.gz is your object.
   CONFIG file created; please inspect and edit if necessary before proceeding
   

5. Check the CONFIG file to make sure the information is as expected. You may edit the CONFIG file directly to fix any errors. Note that -i8 should be present in the 64-bit compiler options. We recommend using "-fastsse -Mnoflushz" for best performance. -Mnoflushz must be added when compile with -fastsse. See Known Issues below. We've included an example CONFIG file for use with 64-bit pgf90.

make

make tuning

make quicktest

make test

make bigtest

./configure

runbench 1 1 *.com *.bigcom >& runbench.log &

runbench 1 1 small3.com

• When compile with -fastsse, -Mnoflushz must be added. -Mflushz causes infinite loop in utilities/cnvrt.exe.
• aucs4k2, cppopt, cpp, incl_pl, incl_sf, tlbr2_opt, tlbr_ecp_forc, and tlbr_mp2_dft_so tests fail because of an optimization error in src/argos/arpseu.f (subroutine:rad2). Inset a line "cpgi$r opt=1" before subroutine rad2 to avoid the errors.
• au2o_optecp, au2o_optdftecp1, au2o_optdftecp2,and cr2_ecp_forces tests fail due to optimization error in src/forces/angkraft.f(subroutine:qpasykraft) and src/argos/arpseu.f(subroutine:rad2). Insert a line "cpgi$r opt=1" before those two subroutines to avoid the errors.
• All eom tests fail due to compiler optimization error in src/seward/qzit.f (subroutine:qzit, line:116). Insert a line "cpgi$r opt=1" before subroutine qzit to avoid the errors.
• h2o_optrs2 and cn_optrs2av tests fail due to optimization error (-Mvect=sse) in src/mrci/cigam23h.f(subroutine:cigam0i). Insert a line "cpgi$r opt=O2 to avoid the errors.