The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
C++ C CMake Fortran Perl 6 Emacs Lisp Other
Clone or download
Latest commit 19ad332 Jan 17, 2018

README

             The Massively Parallel Quantum Chemistry Program
                                 MPQC 3.0 (alpha)

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

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

  MPQC can compute production-quality spin-restricted and spin-unrestricted
Hartree-Fock energies and gradients, density functional theory energies and
gradients, second-order perturbation theory energies and gradients (closed-shell only).
MPQC also includes implementation of several advanced methods, such as
explicitly correlated coupled-cluster.

  MPQC runs on Linux and OS X standalone multicore platforms and distributed-memory
parallel machines.

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
=====================

See file INSTALL.md (or a fancier version here:
https://github.com/ValeevGroup/mpqc/blob/master/INSTALL.md)
for compilation instructions, including generation of documentation
that describes how to use MPQC.