Package: mpqc (2.3.1-19)

Links for mpqc

Trisquel Resources:

Download Source Package mpqc:

Maintainer:

Debichem Team (Mail Archive)

Original Maintainers:

Debichem Team (Mail Archive)
Michael Banck

External Resources:

Homepage [www.mpqc.org]

Similar packages:

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).

Other Packages Related to mpqc

depends

recommends

suggests

dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.4) [armhf]
dep: libgcc1 (>= 1:3.0) [amd64]

GCC support library (dependency package)

dep: libgcc1 (>= 1:3.5) [armhf]
dep: libopenmpi3 [amd64]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-19)

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)

Download mpqc

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	76.4 kB	318 kB	[list of files]
armhf	53.0 kB	181 kB	[list of files]

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