软件包: mpqc (2.3.1-21)

mpqc 的相关链接

Trisquel 的资源:

下载源码包 mpqc:

维护者:

Debichem Team (Mail Archive)

Original Maintainers:

Debichem Team (Mail Archive)
Michael Banck

外部的资源:

主页 [www.mpqc.org]

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).

其他与 mpqc 有关的软件包

依赖

推荐

建议

dep: libc6 (>= 2.14)

GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
dep: libgcc-s1 (>= 3.0)

GCC support library
dep: libopenmpi3 (>= 4.0.3)

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
amd64	76.9 kB	335 kB	[文件列表]

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