Paket: mpqc (2.3.1-18build1)

Länkar för mpqc

Trisquelresurser:

Hämta källkodspaketet mpqc:

Ansvarig:

Debichem Team (E-postarkiv)

Original Maintainers:

Debichem Team (E-postarkiv)
Michael Banck

Externa resurser:

Hemsida [www.mpqc.org]

Liknande paket:

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 pertubation 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).

Andra paket besläktade med mpqc

beror

rekommenderar

föreslår

dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
också ett virtuellt paket som tillhandahålls av libc6-udeb

dep: libc6 (>= 2.4) [i386]
dep: libgcc1 (>= 1:3.0)

GCC support library
dep: libopenmpi2

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-18build1)

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

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

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

Standard MPI runtime programs (metapackage)

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

Hämta mpqc

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	75,5 kbyte	315 kbyte	[filförteckning]
i386	77,9 kbyte	298 kbyte	[filförteckning]

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