Package: mpqc (2.3.1-6)

[ Source: mpqc  ]

The 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 Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * 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: C++, User Interface: Command Line, X Window System, Role: Program, Scope: Utility, Interface Toolkit: GTK, X Window System: Application

Other Packages Related to mpqc

• dep: libblas3gf

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3gf

  virtual package provided by libatlas3gf-base, libblas3gf

  or libatlas3gf-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.2.5) [amd64]

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

  dep: libc6 (>= 2.3.6-6~) [i386]

  dep: libc6 (>= 2.4) [armel, mips, mipsel, powerpc, s390]

  dep: libc6 (>= 2.6) [sparc]

• dep: libc6.1 (>= 2.2) [ia64]

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

• dep: libgcc1 (>= 1:4.1.1) [not armel, kfreebsd-amd64, kfreebsd-i386]

  GCC support bibliotheek

  dep: libgcc1 (>= 1:4.4) [kfreebsd-amd64, kfreebsd-i386]

  dep: libgcc1 (>= 1:4.4.0) [armel]

• dep: libgfortran3 (>= 4.3) [not kfreebsd-amd64, kfreebsd-i386]

  Runtime library for GNU Fortran applications

  dep: libgfortran3 (>= 4.4) [kfreebsd-amd64, kfreebsd-i386]

• dep: liblapack3gf

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  or liblapack.so.3gf

  virtual package provided by libatlas3gf-base, liblapack3gf

  or libatlas3gf-base

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• dep: libsc-data (= 2.3.1-6)

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• dep: libsc7

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• dep: libstdc++6 (>= 4.2.1) [amd64]

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  dep: libstdc++6 (>= 4.4) [kfreebsd-amd64, kfreebsd-i386]

  dep: libstdc++6 (>= 4.4.0) [not amd64, kfreebsd-amd64, kfreebsd-i386]

• dep: libunwind7 [ia64]

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• sug: mpqc-support

  Support programs and tools for MPQC

Download mpqc

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	84.8 kB	344.0 kB	[list of files]
armel	81.2 kB	312.0 kB	[list of files]
i386	86.5 kB	324.0 kB	[list of files]
ia64	91.4 kB	432.0 kB	[list of files]
kfreebsd-amd64	83.9 kB	300.0 kB	[list of files]
kfreebsd-i386	84.3 kB	264.0 kB	[list of files]
mips	79.9 kB	356.0 kB	[list of files]
mipsel	79.0 kB	356.0 kB	[list of files]
powerpc	80.8 kB	312.0 kB	[list of files]
s390	89.3 kB	344.0 kB	[list of files]
sparc	86.6 kB	328.0 kB	[list of files]