MPQC (Massively Parallel Quantum Chemistry) object-oriented initio computational chemistry parallel processing program


MPQC (Massively Parallel Quantum Chemistry)


https://en.wikipedia.org/wiki/MPQC
www.mpqc.org





Written in C++, C and FORTRAN 77
Type Computational chemistry
License GNU General Public License
Website www.mpqc.org
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MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program.[1] Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.[2] It is available in Ubuntu and Debian.[3][4]
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory.

See also

References



  • Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. ISSN 1093-3263. doi:10.1016/j.jmgm.2016.07.008.

  • Janssen, Curtis L.; Nielsen, Ida M. B. (2008). Parallel Computing in Quantum Chemistry. Boca Raton, FL: CRC Press. p. 5. ISBN 978-1-4200-5164-3.

  • "Ubuntu – Package Search Results -- mpqc". Retrieved 2017-08-08.


    1. "Debian -- Package Search Results -- mpqc". Retrieved 2017-08-08.

    External links









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    MPQC

    MPQC (Massively Parallel Quantum Chemistry Program) computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
    It also includes an internal coordinate geometry optimizer.
     MPQC 2.3.1
    Price
    Free to download
    Size
    2.5MB
    License
    GNU LGPL
    Developer
    Curtis Janssen

    Website
    www.mpqc.org
    System Requirements
    BLAS
    LAPACK 3.0
    Perl

    Optional:
    MPI
    Libint
    Cca-chem-generic
    Support:
    Documentation, Wiki, Mailing Lists
    Selected Reviews:
    Features include:
    • Object-oriented design
    • Parallel processing
    • Closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients
    • Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients
    • Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies
    • Second order closed shell Møller-Plesset perturbation theory energies and gradients
    • Second order Møller-Plesset perturbation theory including an R12 correlation factor using an auxilary basis set [(ABS) MP2-R12]. Energies of closed-shell systems are supported
    • Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled





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    Installing:












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