Package: mpqc (2.3.1-19)

[ 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

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• dep: libblas3

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  or libblas.so.3

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• dep: libc6 (>= 2.3.6-6~)

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• dep: libgcc1 (>= 1:3.0)

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• dep: libgfortran5 (>= 8)

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• dep: libint1

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• dep: liblapack3

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  or liblapack.so.3

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• dep: libopenmpi3

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• dep: libquadmath0 (>= 4.6)

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• dep: libsc-data (= 2.3.1-19)

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• dep: libsc7v5

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• dep: libstdc++6 (>= 5.2)

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• dep: mpi-default-bin

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• sug: mpqc-support

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Download mpqc

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Architecture	Package Size	Installed Size	Files
i386	90.0 kB	307.0 kB	[list of files]