Package: mpqc (2.3.1-22)

[ Source: mpqc  ]

Massively Parallel Quantum Chemistry Program

MPQC er et ab-inito kvantum kemiprogram. Det er specielt designet til at beregne molekyler på en meget paralleliseret måde.

Programmet kan beregne energier og gradienter for de følgende metoder:

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

Derudover kan programmet beregne energier for de følgende metoder:

 * 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)

Programmet inkluderer også et internt optimiseringsprogram for koordinatgeometri.

MPQC er bygget oven på 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 System: Application

Other Packages Related to mpqc

• dep: libc6 (>= 2.34)

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC støttebibliotek

• dep: libopenmpi3 (>= 4.1.4)

  Bibliotek til beskedvideresendelse med høj ydelse - delt bibliotek

• dep: libsc-data (= 2.3.1-22)

  Scientific Computing Toolkit - grundlæggende sæt og atomdata

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit - bibliotek

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ bibliotek v3

• dep: mpi-default-bin

  MPI-kørselstidsprogrammer - metapakke

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (understøttelsesværktøjer)

Download mpqc

Download for all available architectures

Architecture	Package Size	Installed Size	Files
ppc64el	76.5 kB	377.0 kB	[list of files]