Package: mpqc (2.3.1-19)

[ Source: mpqc  ]

Massively Parallel Quantum Chemistry Program

MPQC er et ab-inito kvantum kemiprogram. Det er specielt designet til at beregne molekyler på en meget paralleliseret måde.

Programmet kan beregne energier og gradienter for de følgende metoder:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Derudover kan programmet beregne energier for de følgende metoder:

 * 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)

Programmet inkluderer også et internt optimiseringsprogram for koordinatgeometri.

MPQC er bygget oven på Scientific Computing Toolkit (SC).

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window System: Application

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• dep: libc6 (>= 2.14) [amd64]

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  dep: libc6 (>= 2.17) [arm64]

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

  dep: libc6 (>= 2.4) [armhf]

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  dep: libgcc1 (>= 1:3.5) [armhf]

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Download mpqc

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	88.0 kB	317.0 kB	[list of files]
arm64	80.9 kB	313.0 kB	[list of files]
armhf	66.8 kB	187.0 kB	[list of files]
i386	90.0 kB	307.0 kB	[list of files]