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[ Source: mpqc  ]

Package: mpqc (2.3.1-16 and others)

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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 mpqc

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 2.3.1-16 81.7 kB344.0 kB [list of files]
amd64 2.3.1-16 86.1 kB309.0 kB [list of files]
arm64 (unofficial port) 2.3.1-16+b1 83.7 kB324.0 kB [list of files]
armel 2.3.1-16 71.4 kB244.0 kB [list of files]
armhf 2.3.1-16 70.1 kB208.0 kB [list of files]
hppa (unofficial port) 2.3.1-16+b1 77.5 kB317.0 kB [list of files]
hurd-i386 2.3.1-16 81.4 kB288.0 kB [list of files]
i386 2.3.1-16 81.7 kB290.0 kB [list of files]
kfreebsd-amd64 2.3.1-16 85.6 kB274.0 kB [list of files]
kfreebsd-i386 2.3.1-16 81.5 kB255.0 kB [list of files]
m68k (unofficial port) 2.3.1-16 70.1 kB213.0 kB [list of files]
mips 2.3.1-16+b1 77.4 kB368.0 kB [list of files]
mipsel 2.3.1-16+b1 78.4 kB368.0 kB [list of files]
powerpc 2.3.1-16 76.5 kB300.0 kB [list of files]
powerpcspe (unofficial port) 2.3.1-16 65.1 kB247.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-16+b2 79.3 kB350.0 kB [list of files]
ppc64el 2.3.1-16 78.4 kB294.0 kB [list of files]
s390x 2.3.1-16+b1 74.8 kB298.0 kB [list of files]
sh4 (unofficial port) 2.3.1-16 80.8 kB267.0 kB [list of files]
sparc 2.3.1-16 76.9 kB310.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-16 69.4 kB293.0 kB [list of files]
x32 (unofficial port) 2.3.1-16 74.2 kB235.0 kB [list of files]