MPQC REVISION HISTORY

Following is a brief summary of changes made in each release of MPQC.

  * 2006-03-22: MPQC-2.3.1
     o MCSearch added for cubic interpolation during quasi-Newton line
       searches.
     o Added KMLYP method.
     o Updated libtool to version 1.5.22.
     o SumDenFunctional returns correct HF exchange coefficient when using
       nested ACM functionals.  This could change the results from certain,
       uncommon inputs.
     o Other minor bug fixes, enhancements, and documentation improvements.

  * 2005-10-16: MPQC-2.3.0
     o Common Component Architecture interfaces for energies and
       integrals are now available.
     o Updated to a more recent version of the EMSL basis sets.  This
       will change results in many cases.
     o Polarization consistent basis sets added.
     o Test suite inputs and results have been moved from a separate
       file into the main release.
     o "make" targets are now available to automatically check results.
     o "mpqcrun" can be used to simply starting MPQC runs, particulary
       parallel runs.
     o Complementary Auxiliary Basis Set (CABS) version of the MP2-R12
       method [see Chem. Phys. Lett. 395, 190 (2004)].
     o MP2-R12/A' method with split virtual space (virtual orbitals
       constructed from a separate Gaussian basis).
     o Novel Brillouin condition-free versions of the MP2-R12/A' method.
     o A new exception infrastructure has been added.
     o Numerous numerical improvements, compiler bug work-arounds,
       and bug fixes.
     o Checkpoint files made with earlier versions of MPQC utilizing
       more than one processor will not work 2.3.0 or later versions.

  * 2004-12-18: MPQC-2.2.3
     o Documention errors and omissions corrected.
     o Command man pages generated automatically.
     o bison and flex are no longer required.
     o Will now compile with MPICH2.
     o Maintain symmetry in optimizations of large molecules.
     o Improved ease of builds within the source directory.
     o Fixed density value computations.
     o Port to Cray X1 (correctness of results not checked).
     o Port to G5/OS X (correctness of results not checked).

  * 2004-04-28: MPQC-2.2.2
     o Can now compile with GCC 3.4.0.
     o Switched from ieee_{set,get}_fp_control to fenv functions.
     o More architecture types recognized, including pentium4.
     o The getnwbas.pl and parsenwbas.pl work with recent versions
       of the EMSL Basis Set Database.
     o Libtool flags are now accessible with sc-config.
     o Psi 3 compatibility classes have been updated.

  * 2003-12-26: MPQC-2.2.1
     o Fixed a problem where FORTRAN files caused builds of shared
       libraries to fail.
     o Duplicate identifiers for AMD64 shared library builds have been fixed.
     o The SONAME of this release is 5:1:0. GCC 3.2 is the official C++ ABI.

  * 2003-12-04: MPQC-2.2.0
     o (ABS) MP2-R12 method added (Edward Valeev).
     o ARMCIMemoryGrp added.
     o Better threading parallelism.
     o The SONAME of this release is 5:0:0. GCC 3.2 is the official C++ ABI.

  * 2003-09-26: MPQC-2.1.5
     o Fixes for shared library support (Michael Banck)
     o Minor documentation updates.

  * 2003-07-22: MPQC-2.1.4
     o Fixes a problem that occurs when optimizing with GCC 3.3.
     o Now works with more recent versions of bison, flex, and autoconf.
     o Upgraded libtool to 1.5 (this requires recent versions of
       automake/autoconf).
     o Bug in the charge computation for Extended Huckel is fixed.
     o sc-config --cppflags should always give the correct include path now.
     o The SONAME of this release is 4:1:0. GCC 3.2 is the official C++ ABI.

  * 2003-01-10: MPQC-2.1.3
     o Fixes a problem that occurred with recent versions of bison. Note
       however that a new problem has emerged in bison 1.875 which is not
       fixed in this release.
     o Applied changes to make RPM's easier to build.
       + The installroot=path assignment can be given on the make command
         line to specify a temporary install root.
       + --with-sc-includedir=dir can be used to specify an installation
         directory for the include files.

  * 2002-10-14: MPQC-2.1.2
     o Bumped SONAME to 4:0:0. GCC 3.2 is the official C++ ABI for
       4:0:0. See the --with-build-id configuration documentation for more
       info.
     o Remove use of MPI-2 1-sided as this has proved inadequate.
     o Minor documentation updates.

  * 2002-04-21: MPQC-2.1.1
     o Support recent versions of bison and flex.

  * 2002-04-18: MPQC-2.1.0
     o Everything is now in the "sc" namespace.
     o Fixed a problem causing redundant output lines with gcc3.
     o Added extended Huckel theory guesses.
     o Added configure options:
       + --enable-always-use-mpi
       + --with-default-parallel={mpi2,mtmpi}
     o Begin conversion to use exceptions instead of abort.
     o Improved MP2 gradient code performance.
     o Greater than 2GB support for memory keywords.
     o Symbolic notation for memory keyword supported. Examples: 2KB, 1MB,
       1.3GB, 8KIB, 1MIB, 6GIB.
     o Thread safety issues addressed in MessageGrp classes.
     o Obsolete code removed.
     o Fixed accuracy problem affecting mainly single point DFT gradients.

  * 2002-03-01: MPQC-2.0.4
     o Fixed a checkpoint/restart bug introduced in 2.0.2.

  * 2002-02-17: MPQC-2.0.3
     o Problems using newer versions of bison were fixed. Versions up to
       1.33 should work.
     o Avoid duplicate MemoryGrp constructor calls.

  * 2002-01-24: MPQC-2.0.2
     o Several configure problems were fixed.
     o The keep_guess_wavefunction option was added. This is used to allow
       the guess wavefunction to be reused for lower symmetry displacements
       during a frequency calculation.
     o Unrestricted wavefunctions will now correctly recompute occupations
       when displaced into lower symmetry.
     o A stack overflow for very large calculations was fixed.

  * 2002-01-08: MPQC-2.0.1
     o Incorporate some of Michael Banck's Debian porting work.
     o Improve usability on parallel machines without pthreads.
     o Minor portability enhancements.

  * 2001-10-04: MPQC-2.0.0
     o Add support for KAI KCC.
     o Put template instantiations in libraries for Compaq C++.

  * 2001-08-31: MPQC-2.0.beta.6 html build 2
     o Inheritance and collaboration diagrams added to documentation.

  * 2001-08-29: MPQC-2.0.beta.6
     o Make sure MPI_Finalize gets called.
     o Fixed scpr.
     o Fixed parallel DFT printing.
     o Added --enable-production configure option.
     o Improved MP2 performance.

  * 2001-07-10: MPQC-2.0.beta.5
     o Added Gram-Schmidt orthogonalization of basis functions.
     o Changed the following basis sets to use 5D instead of 6D:
       6-311++G(2d,2p), 6-311++G(3df,3pd), 6-311++G**.
     o Fixed bugs in MTMPIMemoryGrp exposed by MPI/Pro 1.6.3.
     o Improved multi-threaded MP2 code.

  * 2001-04-06: MPQC-2.0.beta.4
     o Major API changes
        + Use RTTI for dynamic casts
        + Uses smart pointer templates instead of macros
        + Requires ISO standard C++ compiler
        + May require patched flex
     o Clean up geometries when symmetry is specified

  * 2001-03-08: MPQC-2.0.beta.3
     o Object directory can be a subdirectory of the source directory.
     o Documentation updates.
     o --enable-stl fixed for standard C++ compilers.

  * 2001-03-03: MPQC-2.0.beta.2
     o New, simplified input format is supported in addition to the
       objected-oriented input.
     o Many improvements to the Density Functional Theory code. It is now
       ready for production use.
     o Documentation converted to doxygen.
     o Supports ISO 14882 standard C++. MPQC now might not work with some
       older compilers.
     o Nonstandard symmetry frames now work.
     o All HF and DFT objects can use multi-threading.

  * 2001-02-25: MPQC-1.2.5
     o "make install_devel" fixed for unified source and object dirs.
     o Symmetry detection in presence of ghost atoms fixed.
     o GCC 2.95.2 now can be used to compile MPQC. GCC 3.0 and above will
       not work (this will be fixed in next major release).
     o Nonstandard symmetry frames do not work. They are detected and will
       cause an abort (this will be fixed in next major release).
     o "make -j2" problems fixed.

  * 2000-09-07: MPQC-1.2.4
     o MTMPIMessageGrp will be linked into MPQC if threads and MPI are
       available.

  * 2000-01-31: MPQC-1.2.3
     o install_devel will now install scconfig.h

  * 1999-11-04: MPQC-1.2.2
     o Turned off core dumps. These could cause problems on the IBM SP.

  * 1999-10-24: MPQC-1.2.1
     o Fix minor problem preventing a smooth compile on AIX.

  * 1999-10-20: MPQC-1.2
     o The 1.1 input files will not work with 1.2
     o Ported to IRIX and IRIX64
     o Documentation improvements
     o "make interface" no longer needed

  * 1999-08-19: MPQC-1.2alpha6
     o Use DOC++ for all documentation
     o Bug fixes and ports to glibc 2.1 and gcc 2.95
     o Canonical orthogonalization option

  * 1998-10-23: MPQC-1.2alpha5
     o Multi-threaded CLHF and MP2 gradients
     o Removed all use of libg++

  * 1998-05-25: MPQC-1.2alpha4
     o Save/restore and result accuracy bug fixes
     o Reducing memory requirement for integrals
     o configure improvements

  * 1998-04-03: MPQC-1.2alpha3
     o Faster integrals with arbitrary angular momentum
     o Finite displacement Hessian can be used as guess Hessian
     o Checkpoint override capability added

  * 1997-10-30: MPQC-1.2alpha2
     o Fix a bug affecting optimizations

  * 1997-10-29: MPQC-1.2alpha1
     o Checkpoint files have directory information that can be used to
       selectively restore objects
     o Class hierarchy changed under SCF
     o The molecule class was cleaned up
     o Many other bug fixes and enhancements

  * 1997-6-11: MPQC-1.1.2
     o Fixed SYSV IPC configuration problem on sgi-irix platforms.
     o Fixed sample inputs in HTML user manual.

  * 1997-5-23: MPQC-1.1.1
     o GNU-CC specific construct removed.

  * 1997-5-22: MPQC-1.1.0