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[ Source: mpqc  ]

Package: mpqc-openmpi (2.3.1-6)

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The Massively Parallel Quantum Chemistry Program (OpenMPI Version)

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 Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * 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).

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Download mpqc-openmpi

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 2,365.4 kB6,632.0 kB [list of files]
i386 2,234.3 kB5,964.0 kB [list of files]
ia64 3,374.7 kB12,148.0 kB [list of files]
kfreebsd-amd64 2,384.2 kB6,568.0 kB [list of files]
kfreebsd-i386 2,225.7 kB5,896.0 kB [list of files]
powerpc 2,559.3 kB6,196.0 kB [list of files]