Pacote: mpqc (2.3.1-22 e outros)

[ Fonte: 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).

Etiquetas: Campo: Química, Física, Implementado em: implemented-in::c++, interface::commandline, Interface de usuário(a): Graphical User Interface, interface::x11, role::program, Alcance: Utilitários, Kit de ferramentas de interface: GTK, Sistema de janelas X: Aplicativos

Outros pacotes relacionados a mpqc

• dep: libc6 (>= 2.34)

  GNU Biblioteca C: Bibliotecas compartilhadas
  também um pacote virtual fornecido por libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  Biblioteca de suporte GCC

• dep: libopenmpi3t64 (>= 4.1.6)

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-22)

  Scientific Computing Toolkit (basis set and atom data)

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 13.1)

  Biblioteca C++ padrão da GNU v3

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

Download de mpqc

Baixe para todas as arquiteturas disponíveis

Arquitetura	Versão	Tamanho do pacote	Tamanho instalado	Arquivos
arm64	2.3.1-22+b1	72.0 kB	314.0 kB	[lista de arquivos]