Пакет: aces3 (3.0.8-5.1build2)

Ссылки для aces3

Ресурсы Trisquel:

Исходный код aces3:

Сопровождающий:

Ubuntu Developers (Почтовый архив)

Original Maintainers:

Debichem Team (Почтовый архив)
Michael Banck

Внешние ресурсы:

Сайт [www.qtp.ufl.edu]

Подобные пакеты:

Advanced Concepts in Electronic Structure III

ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include:

Energies, analytic gradients and analytic hessians for the following methods:

 * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Energies and analytic gradients for the following methods:

 * Coupled cluster singles and doubles (CCSD)

Additionally, it can compute energies for the following methods:

 * Coupled cluster singles and doubles with pertubative triples (CCSD(T))
 * Quadratic configuration-interaction singles and doubles (QCISD)

Excited states can be calculated by the following methods:

 * Qadratic configuration interaction singles and doubles
 * Coupled cluster equation-of-motion (EOM-CC)

It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.

Другие пакеты, относящиеся к aces3

зависимости

рекомендации

предложения

dep: aces3-data (>= 3.0.8)

Advanced Concepts in Electronic Structure III
dep: libblas3

Basic Linear Algebra Reference implementations, shared library

или libblas.so.3

виртуальный пакет, предоставляемый libatlas3-base, libblas3, libopenblas-base
dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
также виртуальный пакет, предоставляемый libc6-udeb

dep: libc6 (>= 2.7) [i386]
dep: libgcc1 (>= 1:4.0) [amd64]

GCC support library

dep: libgcc1 (>= 1:4.2) [i386]
dep: libgfortran4 (>= 7)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

или liblapack.so.3

виртуальный пакет, предоставляемый libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi2

high performance message passing library -- shared library
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3

Загрузка aces3

Загрузить для всех доступных архитектур
Архитектура	Размер пакета	В установленном виде	Файлы
amd64	39 155,5 Кб	125066 Кб	[список файлов]
i386	39 808,4 Кб	134384 Кб	[список файлов]

Sections