Package: mpqc (2.3.1-14)

[ 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 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: X Window System, Role: Program, Scope: scope::utility, uitoolkit::gtk, X Window System: Application

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  or libblas.so.3

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• dep: libblas3gf [not armel, armhf]

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  also a virtual package provided by libblas3

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

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  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.13) [s390x]

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

  dep: libc6 (>= 2.13-28) [armhf]

  dep: libc6 (>= 2.2.5) [amd64]

  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]

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• dep: libgcc1 (>= 1:4.1.1) [not armel, armhf]

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

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• dep: libopenmpi1.3 [not mips, mipsel, s390, s390x]

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Download mpqc

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	121.6 kB	383.0 kB	[list of files]
armel	98.0 kB	287.0 kB	[list of files]
armhf	95.0 kB	259.0 kB	[list of files]
i386	116.4 kB	358.0 kB	[list of files]
ia64	130.1 kB	501.0 kB	[list of files]
kfreebsd-amd64	121.9 kB	348.0 kB	[list of files]
kfreebsd-i386	115.8 kB	323.0 kB	[list of files]
mips	84.2 kB	301.0 kB	[list of files]
mipsel	82.7 kB	301.0 kB	[list of files]
powerpc	117.4 kB	364.0 kB	[list of files]
s390	90.1 kB	279.0 kB	[list of files]
s390x	95.5 kB	300.0 kB	[list of files]
sparc	109.9 kB	344.0 kB	[list of files]