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[ Quellcode: mpqc  ]

Paket: mpqc (2.3.1-21)

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mpqc

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Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods: 

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods: 

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

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

Andere Pakete mit Bezug zu mpqc

  • hängt ab von
  • empfiehlt
  • schlägt vor
  • dep: libc6 (>= 2.14)
    GNU C Library: Shared libraries
    auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
  • dep: libgcc-s1 (>= 3.0)
    GCC support library
  • dep: libopenmpi3 (>= 4.0.3)
    high performance message passing library -- shared library
  • dep: libsc-data (= 2.3.1-21)
    Scientific Computing Toolkit (basis set and atom data)
  • dep: libsc7v5 (>= 2.3.1)
    Scientific Computing Toolkit (library)
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • dep: mpi-default-bin
    Standard MPI runtime programs (metapackage)
  • sug: mpqc-support
    Massively Parallel Quantum Chemistry Program (support tools)

mpqc herunterladen

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