Paketti: mpqc (2.3.1-21)

Links for mpqc

Debian-palvelut:

Imuroi lähdekoodipaketti mpqc:

Ylläpitäjät:

External Resources:

Kotisivu [www.mpqc.org]

Samankaltaisia paketteja:

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).

Tagit: 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

Muut pakettiin mpqc liittyvät paketit

depends

recommends

suggests

enhances

dep: libc6 (>= 2.14) [amd64]

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa 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) [ei armel, armhf]

GCC:n apukirjasto

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libopenmpi3 (>= 4.0.5) [ei armel, armhf]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-21)

Scientific Computing Toolkit (basis set and atom data)
dep: libsc7v5 (>= 2.3.1)

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

GNU standardi C++ -kirjasto, versio 3
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

Imuroi mpqc

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	88.7 kt	322.0 kt	[tiedostoluettelo]
arm64	80.4 kt	314.0 kt	[tiedostoluettelo]
armel	65.5 kt	212.0 kt	[tiedostoluettelo]
armhf	66.3 kt	184.0 kt	[tiedostoluettelo]
i386	89.6 kt	304.0 kt	[tiedostoluettelo]
mips64el	80.0 kt	383.0 kt	[tiedostoluettelo]
mipsel	79.9 kt	357.0 kt	[tiedostoluettelo]
ppc64el	84.7 kt	386.0 kt	[tiedostoluettelo]
s390x	84.9 kt	354.0 kt	[tiedostoluettelo]