Пакет: mpqc (2.3.1-22 и други) [debports]

[ Източник:  ]

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).

Други пакети, свързани с mpqc

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable)

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable)

  Asynchronous event notification library (pthreads)

• dep: libgcc-s1 (>= 3.0)

  GCC support library

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: libhwloc15 (>= 2.10.0)

  Hierarchical view of the machine - shared libs

• dep: libint1

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  или liblapack.so.3

  виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3t64 (>= 4.1.6)

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-22)

  Scientific Computing Toolkit (basis set and atom data)

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ Library v3

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4)

  compression library - runtime

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

Изтегляне на mpqc

Изтегляне за всички налични архитектури

Архитектура	Версия	Големина на пакета	Големина след инсталиране	Файлове
sparc64 (неофициална архитектура)	2.3.1-22+b1	70,7 кБ	1 094,0 кБ	[списък на файловете]