Paket: mpqc (2.3.1-19)

[ Kaynak: 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).

Etiketler: Alan: Kimya, Fizik, Geliştirildiği dil: implemented-in::c++, interface::commandline, Kullanıcı Arayüzü: Graphical User Interface, interface::x11, role::program, Kapsam: Yardımcı Araç, Arayüz Araç Takımı: GTK, X Pencere Sistemi: Uygulama

mpqc ile İlgili Diğer Paketler

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  ya da libblas.so.3

  sanal paketi sağlayan libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.4)

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

• dep: libgcc1 (>= 1:3.5)

  GCC support library

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: libint1

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  ya da liblapack.so.3

  sanal paketi sağlayan libatlas3-base, liblapack3, libopenblas-base

• dep: libopenmpi3

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-19)

  Scientific Computing Toolkit (basis set and atom data)

• dep: libsc7v5

  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 indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
armhf	66,8 kB	187,0 kB	[dosya listesi]