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[ Source: mpqc  ]

Package: mpqc (2.3.1-18 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) 2.3.1-18 83.0 kB320.0 kB [list of files]
amd64 2.3.1-18 87.8 kB314.0 kB [list of files]
arm64 2.3.1-18 83.1 kB338.0 kB [list of files]
armel 2.3.1-18 69.6 kB228.0 kB [list of files]
armhf 2.3.1-18 69.8 kB200.0 kB [list of files]
hppa (unofficial port) 2.3.1-18 87.3 kB346.0 kB [list of files]
hurd-i386 2.3.1-17 88.4 kB284.0 kB [list of files]
i386 2.3.1-18 89.5 kB296.0 kB [list of files]
kfreebsd-amd64 2.3.1-17 84.6 kB285.0 kB [list of files]
kfreebsd-i386 2.3.1-17 88.5 kB284.0 kB [list of files]
m68k (unofficial port) 2.3.1-18 71.3 kB237.0 kB [list of files]
mips 2.3.1-18 78.5 kB352.0 kB [list of files]
mips64el 2.3.1-18 80.2 kB378.0 kB [list of files]
mipsel 2.3.1-18 79.6 kB352.0 kB [list of files]
powerpc 2.3.1-18 78.1 kB316.0 kB [list of files]
powerpcspe (unofficial port) 2.3.1-18 77.8 kB316.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-18 79.9 kB389.0 kB [list of files]
ppc64el 2.3.1-18 82.9 kB382.0 kB [list of files]
s390x 2.3.1-18 86.2 kB368.0 kB [list of files]
sh4 (unofficial port) 2.3.1-18 80.4 kB248.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-18 77.9 kB314.0 kB [list of files]
x32 (unofficial port) 2.3.1-18 85.1 kB265.0 kB [list of files]