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The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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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.
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The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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Unknown and 2 other licenses found
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GPL-2.0
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COPYING.LIB
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