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[ Source: mpqc  ]

Package: mpqc (2.3.1-4) [universe]

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Maintainer:

Please consider filing a bug or asking a question via Launchpad before contacting the maintainer directly.

Original Maintainers (usually from Debian):

  • Debichem Team (Mail Archive)
  • Michael Banck
  • Daniel Leidert (dale)
  • LI Daobing

It should generally not be necessary for users to contact the original maintainer.

External Resources:

Similar packages:

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).

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Download mpqc

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 332.0 kB2,260.0 kB [list of files]
i386 332.1 kB2,240.0 kB [list of files]