全部搜索项
buster  ] [  bullseye  ] [  bookworm  ] [  sid  ]
[ 源代码: mpqc  ]

软件包:mpqc(2.3.1-22 以及其他的)

mpqc 的相关链接

Screenshot

Debian 的资源:

下载源码包 mpqc

维护小组:

外部的资源:

相似软件包:

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

  • 依赖
  • 推荐
  • 建议
  • 增强

下载 mpqc

下载可用于所有硬件架构的
硬件架构 版本 软件包大小 安装后大小 文件
arm64 2.3.1-22+b1 72.0 kB314.0 kB [文件列表]