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[ Source: mpqc  ]

Package: mpqc (2.3.1-1)

The Massively Parallel Quantum Chemistry Program

MPQC computes the properties of molecules through ab-initio methods. It 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 energies and gradients. It also includes an internal coordinate geometry optimizer.

MPQC is build upon the Scientific Computing Toolkit (SC).

Tags: Field: Chemistry, Physics, Role: Program, Scope: Utility

Other Packages Related to mpqc

  • depends
  • recommends
  • suggests
  • dep: atlas3-base
    Automatically Tuned Linear Algebra Software,generic shared
    or lapack3
    library of linear algebra routines 3 - shared version
    or liblapack.so.3
    virtual package provided by atlas3-base, lapack3
  • dep: atlas3-base
    Automatically Tuned Linear Algebra Software,generic shared
    or refblas3
    Basic Linear Algebra Subroutines 3, shared library
    or libblas.so.3
    virtual package provided by atlas3-base, refblas3
  • dep: libc6 (>= 2.3.5-1)
    GNU C Library: Shared libraries
  • dep: libg2c0 (>= 1:3.4.4-5)
    Runtime library for GNU Fortran 77 applications
  • dep: libgcc2 (>= 4.1.1-12)
    GCC support library
  • dep: libsc7
    The Scientific Computing Toolkit
  • dep: libstdc++6 (>= 4.1.1-12)
    The GNU Standard C++ Library v3

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m68k 325.1 kB2212 kB [list of files]