Package: mpqc (2.3.1-22)

[ Source: mpqc  ]

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

Other Packages Related to mpqc

• dep: libc6 (>= 2.34)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 3.0) [not armel, armhf]

  GCC support library

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

• dep: libopenmpi3 (>= 4.1.4) [not armel, armhf]

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-22)

  Scientific Computing Toolkit (basis set and atom data)

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

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Architecture	Package Size	Installed Size	Files
amd64	80.6 kB	317.0 kB	[list of files]
arm64	71.8 kB	313.0 kB	[list of files]
armel	57.1 kB	247.0 kB	[list of files]
armhf	57.8 kB	183.0 kB	[list of files]
i386	81.8 kB	299.0 kB	[list of files]
mips64el	71.7 kB	374.0 kB	[list of files]
mipsel	71.6 kB	349.0 kB	[list of files]
ppc64el	76.5 kB	377.0 kB	[list of files]
s390x	76.3 kB	345.0 kB	[list of files]