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[ Source: mpqc  ]

Package: mpqc (2.3.1-6)

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The 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 Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * 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: C++, User Interface: Command Line, X Window System, Role: Program, Scope: Utility, Interface Toolkit: GTK, X Window System: Application

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Download mpqc

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 84.8 kB344.0 kB [list of files]
armel 81.2 kB312.0 kB [list of files]
i386 86.5 kB324.0 kB [list of files]
ia64 91.4 kB432.0 kB [list of files]
kfreebsd-amd64 83.9 kB300.0 kB [list of files]
kfreebsd-i386 84.3 kB264.0 kB [list of files]
mips 79.9 kB356.0 kB [list of files]
mipsel 79.0 kB356.0 kB [list of files]
powerpc 80.8 kB312.0 kB [list of files]
s390 89.3 kB344.0 kB [list of files]
sparc 86.6 kB328.0 kB [list of files]