Pakket: mpqc (2.3.1-21)

[ Bron: mpqc  ]

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).

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window Systeem: Application

Andere aan mpqc gerelateerde pakketten

• dep: libc6 (>= 2.17)

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC support bibliotheek

• dep: libopenmpi3 (>= 4.0.5)

  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 downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
arm64	80,4 kB	314,0 kB	[overzicht]