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[ Source: mpqc  ]

Package: mpqc (2.3.1-19)

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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 perturbation 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 Package Size Installed Size Files
alpha (unofficial port) 82.6 kB323.0 kB [list of files]
amd64 88.0 kB317.0 kB [list of files]
arm64 80.9 kB313.0 kB [list of files]
armel 66.3 kB215.0 kB [list of files]
armhf 66.8 kB187.0 kB [list of files]
hppa (unofficial port) 85.5 kB317.0 kB [list of files]
i386 90.0 kB307.0 kB [list of files]
m68k (unofficial port) 75.7 kB248.0 kB [list of files]
mips64el 80.0 kB381.0 kB [list of files]
mipsel 79.6 kB355.0 kB [list of files]
powerpcspe (unofficial port) 78.0 kB317.0 kB [list of files]
ppc64 (unofficial port) 85.9 kB456.0 kB [list of files]
ppc64el 85.0 kB385.0 kB [list of files]
riscv64 (unofficial port) 85.9 kB323.0 kB [list of files]
s390x 84.5 kB355.0 kB [list of files]
sh4 (unofficial port) 83.1 kB251.0 kB [list of files]
sparc64 (unofficial port) 79.2 kB333.0 kB [list of files]
x32 (unofficial port) 85.1 kB272.0 kB [list of files]