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[ 源代码: mpqc3  ]

软件包:mpqc3(0.0~git20170114-4.1)

mpqc3 的相关链接

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Massively Parallel Quantum Chemistry Program

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
   (DF-CCSD-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated density-fitted complete active space SCF
   (DF-CASSCF-F12)
 * Explicitly-correlated density-fitted multi-reference configuration
   interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

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下载 mpqc3

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 7,314.4 kB33,519.0 kB [文件列表]
arm64 6,286.1 kB29,927.0 kB [文件列表]
armel 6,288.2 kB30,584.0 kB [文件列表]
armhf 6,246.4 kB22,836.0 kB [文件列表]
i386 7,305.5 kB33,714.0 kB [文件列表]
mips64el 5,715.9 kB38,263.0 kB [文件列表]
ppc64el 6,917.0 kB36,674.0 kB [文件列表]