Package: mpqc3 (0.0~git20170114-4.1 and others)

[ Source: mpqc3  ]

Massively Parallel Quantum Chemistry Program

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
   (DF-CCSD-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated density-fitted complete active space SCF
   (DF-CASSCF-F12)
 * Explicitly-correlated density-fitted multi-reference configuration
   interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

Other Packages Related to mpqc3

• dep: libatomic1 (>= 4.8) [armel]

  support library providing __atomic built-in functions

• dep: libblas3

  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 (>= 2.15) [not alpha, arm64, ppc64el]

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

  dep: libc6 (>= 2.17) [arm64, ppc64el]

• dep: libc6.1 (>= 2.17) [alpha]

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

• dep: libgcc1 (>= 1:4.0) [not arm64, hppa, i386, mips64el]

  Package not available

  dep: libgcc1 (>= 1:4.2) [i386]

  dep: libgcc1 (>= 1:4.5) [arm64, mips64el]

• dep: libgcc4 (>= 4.1.1) [hppa]

  Package not available

• dep: libgfortran3 (>= 4.6) [alpha]

  Package not available

• dep: libgfortran5 (>= 8) [not alpha]

  Runtime library for GNU Fortran applications

• dep: libint2-2

  Computation Chemistry Integral Evaluation Library

• dep: liblapack3

  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: libmpich12

  Shared libraries for MPICH

• dep: libopenbabel4v5 [alpha]

  Package not available

• dep: libopenbabel5 [not alpha]

  Package not available

• dep: libquadmath0 (>= 4.6) [amd64, i386, ppc64el]

  GCC Quad-Precision Math Library

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: libtbb2 [not alpha, amd64, hppa]

  Package not available

  dep: libtbb2 (>= 2017~U7) [amd64]

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• dep: mpqc3-data

  Massively Parallel Quantum Chemistry Program (data files)

• dep: psi3

  Quantum Chemical Program Suite

Download mpqc3

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	0.0~git20170114-4	7,319.6 kB	37,791.0 kB	[list of files]
amd64	0.0~git20170114-4.1	7,314.4 kB	33,519.0 kB	[list of files]
arm64	0.0~git20170114-4.1	6,286.1 kB	29,927.0 kB	[list of files]
armel	0.0~git20170114-4.1	6,288.2 kB	30,584.0 kB	[list of files]
armhf	0.0~git20170114-4.1	6,246.4 kB	22,836.0 kB	[list of files]
hppa (unofficial port)	0.0~git20170114-4.1	6,979.0 kB	34,760.0 kB	[list of files]
i386	0.0~git20170114-4.1	7,305.5 kB	33,714.0 kB	[list of files]
mips64el	0.0~git20170114-4.1	5,715.9 kB	38,263.0 kB	[list of files]
ppc64 (unofficial port)	0.0~git20170114-4.1	6,689.9 kB	37,322.0 kB	[list of files]
ppc64el	0.0~git20170114-4.1	6,917.0 kB	36,674.0 kB	[list of files]