all options
wheezy  ] [  jessie  ] [  stretch  ] [  buster  ] [  sid  ]
[ Source: mpqc  ]

Package: mpqc (2.3.1-18 and others)

Links for mpqc

Screenshot

Debian Resources:

Download Source Package mpqc:

Maintainers:

External Resources:

Similar packages:

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

Other Packages Related to mpqc

  • depends
  • recommends
  • suggests
  • enhances

Download mpqc

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 2.3.1-18+b1 83.0 kB321.0 kB [list of files]
amd64 2.3.1-18+b1 87.8 kB315.0 kB [list of files]
arm64 2.3.1-18+b1 81.5 kB319.0 kB [list of files]
armel 2.3.1-18+b1 69.2 kB229.0 kB [list of files]
armhf 2.3.1-18+b1 69.1 kB229.0 kB [list of files]
hppa (unofficial port) 2.3.1-18+b1 83.6 kB315.0 kB [list of files]
hurd-i386 2.3.1-17 88.4 kB284.0 kB [list of files]
i386 2.3.1-18+b1 90.3 kB301.0 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+b1 71.8 kB238.0 kB [list of files]
mips 2.3.1-18+b1 79.2 kB357.0 kB [list of files]
mips64el 2.3.1-18+b1 80.4 kB383.0 kB [list of files]
mipsel 2.3.1-18+b1 80.2 kB356.0 kB [list of files]
powerpc 2.3.1-18+b1 79.0 kB317.0 kB [list of files]
powerpcspe (unofficial port) 2.3.1-18+b1 78.0 kB317.0 kB [list of files]
ppc64 (unofficial port) 2.3.1-18+b1 86.0 kB454.0 kB [list of files]
ppc64el 2.3.1-18+b1 85.4 kB383.0 kB [list of files]
s390x 2.3.1-18+b1 85.5 kB369.0 kB [list of files]
sh4 (unofficial port) 2.3.1-18+b1 79.8 kB249.0 kB [list of files]
sparc64 (unofficial port) 2.3.1-18+b1 76.5 kB323.0 kB [list of files]
x32 (unofficial port) 2.3.1-18+b1 84.7 kB266.0 kB [list of files]