软件包：mpqc（2.3.1-19）

[ 源代码： 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).

标签: 领域: 化学, 物理学, 实做语言: implemented-in::c++, interface::commandline, 用户接口: Graphical User Interface, interface::x11, role::program, 范围: 实用程序, 界面工具箱: GTK, X 窗口系统: 应用程序

其他与 mpqc 有关的软件包

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虚包由这些包填实： libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.17)

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  GCC 支持库

• 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

  或者 liblapack.so.3

  本虚包由这些包填实： 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 标准 C++ 库，第3版

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

下载 mpqc

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
arm64	80.9 kB	313.0 kB	[文件列表]