Menu ▾ ▴

Tree [ce1823] default tip /
 History

Read Only access

File Date Author Commit
 bin 2013-07-02 Andrey Asadchev Andrey Asadchev [0a4093] Merged in CI, few fixes to build system
 cmake 2013-08-14 jinmei jinmei [b7bf1a] Moved files from another merge.
 doc 2013-08-16 Eduard Valeyev Eduard Valeyev [ce1823] Merge
 external 2013-08-16 Eduard Valeyev Eduard Valeyev [ce1823] Merge
 include 2013-01-16 evaleev evaleev [650fbb] Minor updates to mpqc lexer.
 lib 2013-08-08 David Hollman David Hollman [87f1c8] merged MPIIO
 src 2013-08-16 Eduard Valeyev Eduard Valeyev [ce1823] Merge
 test 2013-08-14 Andrey Asadchev Andrey Asadchev [b69d94] merge with default
 .hgtags 2011-04-04 evaleev evaleev [028b43] Merged changeset 9384.
 CHANGES 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 CITATION 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 CMakeLists.txt 2013-08-13 jinmei jinmei [f480ed] Merge with 7128dcdc20a0be317e0cf3c8355edfc1580d...
 COPYING 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 COPYING.LIB 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 INSTALL 2013-08-13 jinmei jinmei [f480ed] Merge with 7128dcdc20a0be317e0cf3c8355edfc1580d...
 LICENSE 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 README 2010-10-26 Curtis Janssen Curtis Janssen [28fe49] moved mpqc to root
 configure 2013-08-15 evaleev evaleev [73b3b0] configure will not build cmake by default ... t...
 mpqc.py 2013-08-08 David Hollman David Hollman [d8f50a] merged

Read Me

             The Massively Parallel Quantum Chemistry Program
                                 MPQC 2.4

DESCRIPTION
===========

  MPQC computes the properties of molecules, ab initio, on a wide variety of
computer architectures.

  MPQC can compute closed shell and general restricted open shell
Hartree-Fock energies and gradients, density functional theory energies and
gradients, second order open shell perturbation theory (OPT2[2]) and
Z-averaged perturbation theory (ZAPT2) energies, and second order closed
shell Moeller-Plesset perturbation theory (MP2) energies and gradients.
Closed shell energies using (ABS) MP2-R12 are also supported.  It also
includes an internal coordinate geometry optimizer.

  MPQC runs on Unix compatible workstations, symmetric multi-processors,
and parallel computers.

LICENSE
=======

  This software is distributed under the GNU General Public License or the
GNU Library General Public License, as documented in each file.  The the US
Government retains a limited license in some of the code, as prescribed in
AL 91-7.  See the files LICENSE and LICENSE.LIB for details and additional
information.

DISCLAIMER
==========

  There is no warranty for the program, to the extent permitted by
applicable law.  Except when otherwise stated in writing the copyright
holders and/or other parties provide the program "as is" without warranty
of any kind, either expressed or implied, including, but not limited to,
the implied warranties of merchantability and fitness for a particular
purpose.  The entire risk as to the quality and performance of the program
is with you.  Should the program prove defective, you assume the cost of
all necessary servicing, repair or correction.

COMPILING AND RUNNING
=====================

 There are instructions for downloading, compiling, and running MPQC at
http://www.mpqc.org