Package: mpqc (2.3.1-22 and others)

[ 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: libblas3 [sparc64]

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34) [not alpha, ia64, sh4]

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

  dep: libc6 (>= 2.36) [sh4]

• dep: libc6.1 (>= 2.31) [ia64]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

  dep: libc6.1 (>= 2.34) [alpha]

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (pthreads)

• dep: libgcc-s1 (>= 3.0) [not armel, armhf, hppa, ia64, m68k]

  GCC support library

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support library

• dep: libgfortran5 (>= 8) [sparc64]

  Runtime library for GNU Fortran applications

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• dep: libint1 [sparc64]

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3 [sparc64]

  Library of linear algebra routines 3 - shared version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.5) [ia64]

  high performance message passing library -- shared library

  dep: libopenmpi3 (>= 4.1.4) [alpha, hppa, sh4, x32]

• dep: libopenmpi3t64 (>= 4.1.6) [not alpha, armel, armhf, hppa, ia64, sh4, x32]

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-21) [ia64]

  Scientific Computing Toolkit (basis set and atom data)

  dep: libsc-data (= 2.3.1-22) [not ia64]

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 13.1) [not alpha, hppa, ia64, sh4, x32]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 5.2) [alpha, hppa, ia64, sh4, x32]

• dep: libunwind8 [ia64]

  library to determine the call-chain of a program - runtime

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  compression library - runtime

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

Download mpqc

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	2.3.1-22	73.9 kB	315.0 kB	[list of files]
amd64	2.3.1-22+b1	80.6 kB	314.0 kB	[list of files]
arm64	2.3.1-22+b1	72.0 kB	314.0 kB	[list of files]
armel	2.3.1-22+b1	57.5 kB	204.0 kB	[list of files]
armhf	2.3.1-22+b1	58.0 kB	176.0 kB	[list of files]
hppa (unofficial port)	2.3.1-22	77.3 kB	309.0 kB	[list of files]
i386	2.3.1-22+b1	81.8 kB	300.0 kB	[list of files]
ia64 (unofficial port)	2.3.1-21	86.5 kB	459.0 kB	[list of files]
m68k (unofficial port)	2.3.1-22+b1	79.9 kB	290.0 kB	[list of files]
mips64el	2.3.1-22+b1	71.8 kB	375.0 kB	[list of files]
ppc64 (unofficial port)	2.3.1-22+b1	77.7 kB	449.0 kB	[list of files]
ppc64el	2.3.1-22+b1	76.7 kB	378.0 kB	[list of files]
riscv64	2.3.1-22+b2	78.3 kB	314.0 kB	[list of files]
s390x	2.3.1-22+b1	76.3 kB	346.0 kB	[list of files]
sh4 (unofficial port)	2.3.1-22	87.5 kB	312.0 kB	[list of files]
sparc64 (unofficial port)	2.3.1-22+b1	70.7 kB	1,094.0 kB	[list of files]
x32 (unofficial port)	2.3.1-22	78.0 kB	264.0 kB	[list of files]