Package: mpqc (2.3.1-21)

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

Other Packages Related to mpqc

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dep: libc6 (>= 2.14) [amd64]

GNU C-bibliotek: Delte biblioteker
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.17) [arm64, ppc64el]

dep: libc6 (>= 2.2) [mips64el]

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

dep: libc6 (>= 2.4) [armel, armhf, mipsel, s390x]
dep: libgcc-s1 (>= 3.0) [not armel, armhf]

GCC støttebibliotek

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libopenmpi3 (>= 4.0.5) [not armel, armhf]

Bibliotek til beskedvideresendelse med høj ydelse - delt bibliotek
dep: libsc-data (= 2.3.1-21)

Scientific Computing Toolkit - grundlæggende sæt og atomdata
dep: libsc7v5 (>= 2.3.1)

Scientific Computing Toolkit - bibliotek
dep: libstdc++6 (>= 5.2)

GNU Standard C++ bibliotek v3
dep: mpi-default-bin

MPI-kørselstidsprogrammer - metapakke

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (understøttelsesværktøjer)

Download mpqc

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	88.7 kB	322.0 kB	[list of files]
arm64	80.4 kB	314.0 kB	[list of files]
armel	65.5 kB	212.0 kB	[list of files]
armhf	66.3 kB	184.0 kB	[list of files]
i386	89.6 kB	304.0 kB	[list of files]
mips64el	80.0 kB	383.0 kB	[list of files]
mipsel	79.9 kB	357.0 kB	[list of files]
ppc64el	84.7 kB	386.0 kB	[list of files]
s390x	84.9 kB	354.0 kB	[list of files]