Пакет: mpqc3 (0.0~git20170114-4.1)

Ссылки для mpqc3

Ресурсы Trisquel:

Исходный код mpqc3:

Сопровождающий:

Debichem Team (Почтовый архив)

Original Maintainers:

Debichem Team (Почтовый архив)
Michael Banck

Внешние ресурсы:

Сайт [www.mpqc.org]

Подобные пакеты:

Massively Parallel Quantum Chemistry Program

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
   (DF-CCSD-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated density-fitted complete active space SCF
   (DF-CASSCF-F12)
 * Explicitly-correlated density-fitted multi-reference configuration
   interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

Другие пакеты, относящиеся к mpqc3

зависимости

рекомендации

предложения

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

или libblas.so.3

виртуальный пакет, предоставляемый libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.15)

GNU C Library: Shared libraries
также виртуальный пакет, предоставляемый libc6-udeb
dep: libgcc1 (>= 1:4.0)

GCC support library (dependency package)
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: libint2-2

Computation Chemistry Integral Evaluation Library
dep: liblapack3

Library of linear algebra routines 3 - shared version

или liblapack.so.3

виртуальный пакет, предоставляемый libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12

Shared libraries for MPICH
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: libtbb2 [armhf]

parallelism library for C++ - runtime files

dep: libtbb2 (>= 2017~U7) [amd64]
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: mpqc3-data

Massively Parallel Quantum Chemistry Program (data files)
dep: psi3

Quantum Chemical Program Suite

Загрузка mpqc3

Загрузить для всех доступных архитектур
Архитектура	Размер пакета	В установленном виде	Файлы
amd64	7 376,1 Кб	33867 Кб	[список файлов]
armhf	6 346,9 Кб	23100 Кб	[список файлов]

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