[ 源代码: mpqc ]
软件包:mpqc(2.3.1-22 以及其他的)
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
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- dep: libc6 (>= 2.34)
- 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
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- dep: libgcc-s1 (>= 3.0) [除 armel, armhf]
- GCC 支持库
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: libopenmpi3t64 (>= 4.1.6) [除 armel, armhf]
- high performance message passing library -- shared library
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- dep: libsc-data (= 2.3.1-22)
- Scientific Computing Toolkit (basis set and atom data)
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- dep: libsc7v5 (>= 2.3.1)
- Scientific Computing Toolkit (library)
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- dep: libstdc++6 (>= 13.1)
- GNU 标准 C++ 库,第3版
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- sug: mpqc-support
- Massively Parallel Quantum Chemistry Program (support tools)
下载 mpqc
硬件架构 | 版本 | 软件包大小 | 安装后大小 | 文件 |
---|---|---|---|---|
amd64 | 2.3.1-22+b1 | 80.6 kB | 314.0 kB | [文件列表] |
arm64 | 2.3.1-22+b1 | 72.0 kB | 314.0 kB | [文件列表] |
armel | 2.3.1-22+b1 | 57.5 kB | 204.0 kB | [文件列表] |
armhf | 2.3.1-22+b1 | 58.0 kB | 176.0 kB | [文件列表] |
i386 | 2.3.1-22+b1 | 81.8 kB | 300.0 kB | [文件列表] |
mips64el | 2.3.1-22+b1 | 71.8 kB | 375.0 kB | [文件列表] |
ppc64el | 2.3.1-22+b1 | 76.7 kB | 378.0 kB | [文件列表] |
s390x | 2.3.1-22+b1 | 76.3 kB | 346.0 kB | [文件列表] |