套件：mpqc（2.3.1-21）

mpqc 的相關連結

Debian 的資源：

下載原始碼套件 mpqc：

維護小組：

Debichem Team (QA 頁面, 郵件存檔)
Michael Banck (QA 頁面)

外部的資源：

主頁 [www.mpqc.org]

相似套件：

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

依賴

推薦

建議

增強

dep: libc6 (>= 2.14) [amd64]

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: libc6 (>= 2.17) [arm64, ppc64el]

dep: libc6 (>= 2.2) [mips64el]

dep: libc6 (>= 2.3.6-6~) [i386]

dep: libc6 (>= 2.4) [armel, armhf, mipsel, s390x]
dep: libgcc-s1 (>= 3.0) [除 armel, armhf]

GCC 支援函式庫

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libopenmpi3 (>= 4.0.5) [除 armel, armhf]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-21)

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
amd64	88。7 kB	322。0 kB	[檔案列表]
arm64	80。4 kB	314。0 kB	[檔案列表]
armel	65。5 kB	212。0 kB	[檔案列表]
armhf	66。3 kB	184。0 kB	[檔案列表]
i386	89。6 kB	304。0 kB	[檔案列表]
mips64el	80。0 kB	383。0 kB	[檔案列表]
mipsel	79。9 kB	357。0 kB	[檔案列表]
ppc64el	84。7 kB	386。0 kB	[檔案列表]
s390x	84。9 kB	354。0 kB	[檔案列表]