| [860145] | 1 |
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| 2 | The Massively Parallel Quantum Chemistry Program
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| 3 | MPQC 2.3
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| 4 |
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| 5 | DESCRIPTION
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| 6 | ===========
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| 7 |
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| 8 | MPQC computes the properties of molecules, ab initio, on a wide variety of
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| 9 | computer architectures.
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| 10 |
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| 11 | MPQC can compute closed shell and general restricted open shell
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| 12 | Hartree-Fock energies and gradients, density functional theory energies and
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| 13 | gradients, second order open shell perturbation theory (OPT2[2]) and
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| 14 | Z-averaged perturbation theory (ZAPT2) energies, and second order closed
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| 15 | shell Moeller-Plesset perturbation theory (MP2) energies and gradients.
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| 16 | Closed shell energies using (ABS) MP2-R12 are also supported. It also
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| 17 | includes an internal coordinate geometry optimizer.
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| 18 |
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| 19 | MPQC runs on Unix compatible workstations, symmetric multi-processors,
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| 20 | and parallel computers.
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| 21 |
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| 22 | LICENSE
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| 23 | =======
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| 24 |
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| 25 | This software is distributed under the GNU General Public License or the
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| 26 | GNU Library General Public License, as documented in each file. The the US
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| 27 | Government retains a limited license in some of the code, as prescribed in
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| 28 | AL 91-7. See the files LICENSE and LICENSE.LIB for details and additional
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| 29 | information.
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| 30 |
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| 31 | DISCLAIMER
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| 32 | ==========
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| 33 |
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| 34 | There is no warranty for the program, to the extent permitted by
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| 35 | applicable law. Except when otherwise stated in writing the copyright
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| 36 | holders and/or other parties provide the program "as is" without warranty
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| 37 | of any kind, either expressed or implied, including, but not limited to,
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| 38 | the implied warranties of merchantability and fitness for a particular
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| 39 | purpose. The entire risk as to the quality and performance of the program
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| 40 | is with you. Should the program prove defective, you assume the cost of
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| 41 | all necessary servicing, repair or correction.
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| 42 |
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| 43 | COMPILING AND RUNNING
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| 44 | =====================
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| 45 |
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| 46 | There are instructions for downloading, compiling, and running MPQC at
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| 47 | http://www.mpqc.org
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