Package: mpqc (2.3.1-19)

Links for mpqc

Debian Resources:

Download Source Package mpqc:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.mpqc.org]

Similar packages:

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: libopenmpi3

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dep: libsc-data (= 2.3.1-19)

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dep: libstdc++6 (>= 5.2)

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dep: mpi-default-bin

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sug: mpqc-support

Massively Parallel Quantum Chemistry Program (understøttelsesværktøjer)

Download mpqc

Download for all available architectures
Architecture	Package Size	Installed Size	Files
arm64	80.9 kB	313.0 kB	[list of files]