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

Other Packages Related to mpqc

• dep: libblas3gf

  Перехідний пакунок для бібліотеки „libblas“
  also a virtual package provided by libblas3

  or libblas.so.3gf

  virtual package provided by libatlas3-base, libblas3

  or libatlas3gf-base

  Перехідний пакунок для „libatlas3-base“

• dep: libc6 (>= 2.4)

  Вбудовуванні бібліотеки GNU Сі — спільні бібліотеки
  also a virtual package provided by libc6-udeb

• dep: libgcc1 (>= 1:4.1.1)

  Допоміжна бібліотека GCC

• dep: libgfortran3 (>= 4.3)

  Виконавча бібліотека для застосунків GNU Fortran

• dep: libint1

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3gf

  Перехідний пакунок для бібліотеки „liblapack3“
  also a virtual package provided by liblapack3

  or liblapack.so.3gf

  virtual package provided by libatlas3-base, liblapack3

  or libatlas3gf-base

  Перехідний пакунок для „libatlas3-base“

• dep: libmpich2-3

  Shared libraries for MPICH2

• dep: libsc-data (= 2.3.1-14)

  Scientific Computing Toolkit (basis set and atom data)

• dep: libsc7

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 4.4.0)

  Стандартна бібліотека C++ GNU, версії 3

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

Download mpqc

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Architecture	Package Size	Installed Size	Files
s390	90.1 kB	279.0 kB	[list of files]