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The Massively Parallel Quantum Chemistry Program
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The Massively Parallel Quantum Chemistry Program MPQC 2.3 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
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