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[ Source: mpqc  ]

Package: mpqc (2.3.1-14)

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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).

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: X Window System, Role: Program, Scope: scope::utility, uitoolkit::gtk, X Window System: Application

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Download for all available architectures
Architecture Package Size Installed Size Files
amd64 121.6 kB383.0 kB [list of files]
armel 98.0 kB287.0 kB [list of files]
armhf 95.0 kB259.0 kB [list of files]
i386 116.4 kB358.0 kB [list of files]
ia64 130.1 kB501.0 kB [list of files]
kfreebsd-amd64 121.9 kB348.0 kB [list of files]
kfreebsd-i386 115.8 kB323.0 kB [list of files]
mips 84.2 kB301.0 kB [list of files]
mipsel 82.7 kB301.0 kB [list of files]
powerpc 117.4 kB364.0 kB [list of files]
s390 90.1 kB279.0 kB [list of files]
s390x 95.5 kB300.0 kB [list of files]
sparc 109.9 kB344.0 kB [list of files]