Package: aces3 (3.0.8-6)

Links for aces3

Debian Resources:

Download Source Package aces3:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.qtp.ufl.edu]

Similar packages:

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.

Tags: Role: Program

Other Packages Related to aces3

depends

recommends

suggests

enhances

dep: aces3-data (>= 3.0.8)

Advanced Concepts in Electronic Structure III
dep: libblas3

Implementações de Referência de Áĺgebra Linear Básica, biblioteca de partilha

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.14) [amd64]

Biblioteca GNU C: Bibliotecas partilhadas
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.17) [arm64]

dep: libc6 (>= 2.7) [armhf, i386]
dep: libgcc1 (>= 1:4.0) [not i386]

Biblioteca de suporte do GCC

dep: libgcc1 (>= 1:4.2) [i386]
dep: libgfortran5 (>= 8)

Biblioteca de tempo de execução para aplicações Fortran do GNU
dep: liblapack3

Library of linear algebra routines 3 - shared version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi3

high performance message passing library -- shared library
dep: libquadmath0 (>= 4.6) [amd64, i386]

GCC Quad-Precision Math Library
dep: libstdc++6 (>= 5.2)

Biblioteca C++ padrão GNU v3

Download aces3

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	39,058.4 kB	125,087.0 kB	[list of files]
arm64	40,151.3 kB	162,273.0 kB	[list of files]
armhf	46,144.2 kB	173,779.0 kB	[list of files]
i386	40,005.5 kB	134,433.0 kB	[list of files]