Paket: bagel (1.2.2-7)
Links für bagel
Debian-Ressourcen:
Quellcode-Paket bagel herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [www.nubakery.org]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu bagel
|
|
|
|
-
- dep: libblas3
- Grundlegende Unterprogramme für Lineare Algebra, gemeinsame Bibliothek
- oder libblas.so.3
- virtuelles Paket, bereitgestellt durch libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libboost-serialization1.83.0 (>= 1.83.0)
- Serialisierungsbibliothek für C++
-
- dep: libc6 (>= 2.35)
- GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
-
- dep: libgcc-s1 (>= 4.0)
- GCC Support-Bibliothek
-
- dep: liblapack3
- Bibliothek von Routinen für Lineare Algebra (3) - gemeinsame Version
- oder liblapack.so.3
- virtuelles Paket, bereitgestellt durch liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12 (>= 4.1.2) [nicht amd64]
- Shared libraries for MPICH
- dep: libmpich12 (>= 4.1.2-2) [amd64]
-
- dep: libstdc++6 (>= 13.1)
- GNU-Implementierung der Standard-C++-Bibliothek (Version 3)
-
- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals
bagel herunterladen
Architektur | Paketgröße | Größe (installiert) | Dateien |
---|---|---|---|
amd64 | 35.829,0 kB | 110.334,0 kB | [Liste der Dateien] |
arm64 | 34.009,4 kB | 98.154,0 kB | [Liste der Dateien] |
mips64el | 34.072,6 kB | 131.453,0 kB | [Liste der Dateien] |
ppc64el | 34.398,5 kB | 122.026,0 kB | [Liste der Dateien] |
s390x | 37.151,2 kB | 115.990,0 kB | [Liste der Dateien] |