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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: 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) 2.3.1-16.1 80.5 kB316.0 kB [list of files]
amd64 2.3.1-16.1 83.8 kB283.0 kB [list of files]
arm64 2.3.1-16.1 81.9 kB304.0 kB [list of files]
armel 2.3.1-16.1 69.7 kB220.0 kB [list of files]
armhf 2.3.1-16.1 69.9 kB192.0 kB [list of files]
hppa (unofficial port) 2.3.1-16.1 75.8 kB293.0 kB [list of files]
hurd-i386 2.3.1-16.1 87.5 kB276.0 kB [list of files]
i386 2.3.1-16.1 87.4 kB277.0 kB [list of files]
kfreebsd-amd64 2.3.1-16.1 84.1 kB283.0 kB [list of files]
kfreebsd-i386 2.3.1-16.1 87.5 kB277.0 kB [list of files]
m68k (unofficial port) 2.3.1-16.1 70.2 kB237.0 kB [list of files]
mips 2.3.1-16.1 75.7 kB343.0 kB [list of files]
mipsel 2.3.1-16.1 76.8 kB343.0 kB [list of files]
powerpc 2.3.1-16.1 75.4 kB274.0 kB [list of files]
powerpcspe (unofficial port) 2.3.1-16 65.1 kB247.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-16.1 78.5 kB341.0 kB [list of files]
ppc64el 2.3.1-16.1 77.1 kB327.0 kB [list of files]
s390x 2.3.1-16.1 73.7 kB282.0 kB [list of files]
sh4 (unofficial port) 2.3.1-16.1 78.6 kB248.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-16.1 76.5 kB310.0 kB [list of files]
x32 (unofficial port) 2.3.1-16.1 74.8 kB224.0 kB [list of files]