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Pakket: 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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Platform Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 2.365,4 kB6.632,0 kB [overzicht]