套件：mpqc（2.3.1-22）

[ 原始碼： 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).

標籤: 領域: 化學, 物理學, 實做語言: implemented-in::c++, interface::commandline, 使用者介面: Graphical User Interface, interface::x11, role::program, 範圍: 實用程式, Interface Toolkit: GTK, X 視窗系統: 應用程式

其他與 mpqc 有關的套件

• dep: libc6 (>= 2.34)

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC 支援函式庫

• dep: libopenmpi3 (>= 4.1.4)

  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 (>= 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)

下載 mpqc

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
arm64	71。8 kB	313。0 kB	[檔案列表]