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[ Source: mpqc  ]

Package: mpqc (2.3.1-22 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 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 Version Package Size Installed Size Files
alpha (unofficial port) 2.3.1-22+b1 73.7 kB316.0 kB [list of files]
amd64 2.3.1-22+b1 80.6 kB314.0 kB [list of files]
arm64 2.3.1-22+b1 72.0 kB314.0 kB [list of files]
armel 2.3.1-22+b2 57.5 kB204.0 kB [list of files]
armhf 2.3.1-22+b2 57.9 kB176.0 kB [list of files]
hppa (unofficial port) 2.3.1-22+b2 64.7 kB249.0 kB [list of files]
i386 2.3.1-22+b2 69.2 kB247.0 kB [list of files]
ia64 (unofficial port) 2.3.1-21 86.5 kB459.0 kB [list of files]
m68k (unofficial port) 2.3.1-22+b2 67.0 kB241.0 kB [list of files]
mips64el 2.3.1-22+b1 71.8 kB375.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-22+b1 77.7 kB449.0 kB [list of files]
ppc64el 2.3.1-22+b1 76.7 kB378.0 kB [list of files]
riscv64 2.3.1-22+b2 78.3 kB314.0 kB [list of files]
s390x 2.3.1-22+b1 76.3 kB346.0 kB [list of files]
sh4 (unofficial port) 2.3.1-22+b2 73.9 kB248.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-22+b1 70.7 kB1,094.0 kB [list of files]
x32 (unofficial port) 2.3.1-22+b2 66.8 kB220.0 kB [list of files]