Paquet : bagel (1.1.0-1)
Liens pour bagel
Ressources Trisquel :
Télécharger le paquet source bagel :
Responsable :
Original Maintainers:
- Debichem Team (Archive du courrier électronique)
- Michael Banck
- Graham Inggs
Ressources externes :
- Page d'accueil [www.nubakery.org]
Paquets similaires :
Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF) * Density-Functional Theory (DFT) * Second-order Moeller-Plesset perturbation theory (MP2) * Complete active space SCF (CASSCF) * Complete active space second order perturbation theory (CASPT2) * Extended multistate CASPT2 (XMS-CASPT2)
Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS) * Full configuration-interaction (FCI) * Multi-state internally contracted multireference configuration-interaction (ic-MRCI) * N-electron valence-state second order perturbation theory (NEVPT2) * Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG)
BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in memory.
Autres paquets associés à bagel
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- ou libblas.so.3
- paquet virtuel fourni par libatlas3-base, libblas3, libopenblas-base
-
- dep: libboost-serialization1.65.1
- serialization library for C++
-
- dep: libc6 (>= 2.14)
- GNU C Library: Shared libraries
un paquet virtuel est également fourni par libc6-udeb
-
- dep: libgcc1 (>= 1:4.0)
- GCC support library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- ou liblapack.so.3
- paquet virtuel fourni par libatlas3-base, liblapack3, libopenblas-base
-
- dep: libmpich12
- Shared libraries for MPICH
-
- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
-
- dep: libxc4 (>= 3.0.0)
- Library of Exchange-Correlation Functionals
Télécharger bagel
Architecture | Taille du paquet | Espace occupé une fois installé | Fichiers |
---|---|---|---|
amd64 | 34 366,0 ko | 119362 ko | [liste des fichiers] |