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[ Source: mpqc  ]

Package: mpqc (2.3.1-16.1 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: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: 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) 2.3.1-16.1+b1 81.2 kB317.0 kB [list of files]
amd64 2.3.1-16.1+b1 84.1 kB284.0 kB [list of files]
arm64 2.3.1-16.1+b1 81.4 kB309.0 kB [list of files]
armel 2.3.1-16.1+b1 69.7 kB221.0 kB [list of files]
armhf 2.3.1-16.1+b1 70.1 kB193.0 kB [list of files]
hppa (unofficial port) 2.3.1-16.1+b1 75.9 kB294.0 kB [list of files]
hurd-i386 2.3.1-16.1+b1 87.6 kB277.0 kB [list of files]
i386 2.3.1-16.1+b1 87.6 kB278.0 kB [list of files]
kfreebsd-amd64 2.3.1-16.1+b1 84.7 kB284.0 kB [list of files]
kfreebsd-i386 2.3.1-16.1+b1 87.7 kB278.0 kB [list of files]
m68k (unofficial port) 2.3.1-16.1+b1 70.1 kB239.0 kB [list of files]
mips 2.3.1-16.1+b2 76.0 kB345.0 kB [list of files]
mips64el 2.3.1-16.1+b2 77.5 kB364.0 kB [list of files]
mipsel 2.3.1-16.1+b2 77.0 kB345.0 kB [list of files]
powerpc 2.3.1-16.1+b1 75.7 kB275.0 kB [list of files]
powerpcspe (unofficial port) 2.3.1-16.1 76.0 kB277.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-16.1+b2 78.4 kB352.0 kB [list of files]
ppc64el 2.3.1-16.1+b1 77.5 kB332.0 kB [list of files]
s390x 2.3.1-16.1+b3 85.3 kB341.0 kB [list of files]
sh4 (unofficial port) 2.3.1-16.1+b1 79.1 kB249.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-16.1+b2 76.7 kB311.0 kB [list of files]
x32 (unofficial port) 2.3.1-16.1+b1 84.0 kB261.0 kB [list of files]