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[ Quellcode: mpqc  ]

Paket: mpqc (2.3.1-19)

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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).

Markierungen: Feld: Chemie, Physik, Implementiert in: implemented-in::c++, interface::commandline, Benutzer-Schnittstellen: Graphical User Interface, interface::x11, role::program, Zweck: Hilfswerkzeug, GUI-Baukasten: GTK, X-Window-System: Anwendung

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