[ Paquet source : aces3 ]
Paquet : aces3 (3.0.8-5.1build2)
Liens pour aces3
Ressources Trisquel :
Télécharger le paquet source aces3 :
Responsable :
Original Maintainers:
- Debichem Team (Archive du courrier électronique)
- Michael Banck
Ressources externes :
- Page d'accueil [www.qtp.ufl.edu]
Paquets similaires :
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.
Autres paquets associés à aces3
|
|
|
-
- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- ou libblas.so.3
- paquet virtuel fourni par libatlas3-base, libblas3, libopenblas-base
-
- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
un paquet virtuel est également fourni par 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
- ou liblapack.so.3
- paquet virtuel fourni par libatlas3-base, liblapack3, libopenblas-base
-
- dep: libopenmpi2
- high performance message passing library -- shared library
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Télécharger aces3
| Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
|---|---|---|---|
| amd64 | 39 155,5 ko | 125066 ko | [liste des fichiers] |
| i386 | 39 808,4 ko | 134384 ko | [liste des fichiers] |