Paket: bagel (1.2.2-2)

[ Quellcode: bagel  ]

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 libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libboost-serialization1.74.0 (>= 1.74.0)

  Serialisierungsbibliothek für C++

• dep: libc6 (>= 2.29)

  GNU-C-Bibliothek: Laufzeitbibliotheken
  auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

• dep: libgcc-s1 (>= 4.0) [amd64, s390x]

  GCC Support-Bibliothek

  dep: libgcc-s1 (>= 4.2) [nicht amd64, s390x]

• dep: liblapack3

  Bibliothek von Routinen für Lineare Algebra (3) - gemeinsame Version

  oder liblapack.so.3

  virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 (>= 3.4.1) [nicht amd64]

  Shared libraries for MPICH

  dep: libmpich12 (>= 3.4.1-3) [amd64]

• dep: libstdc++6 (>= 9)

  GNU-Implementierung der Standard-C++-Bibliothek (Version 3)

• dep: libxc5 (>= 3.0.0)

  Library of Exchange-Correlation Functionals

bagel herunterladen

Download für alle verfügbaren Architekturen

Architektur	Paketgröße	Größe (installiert)	Dateien
amd64	34.588,1 kB	113.963,0 kB	[Liste der Dateien]
arm64	33.155,2 kB	99.803,0 kB	[Liste der Dateien]
mips64el	32.600,6 kB	134.410,0 kB	[Liste der Dateien]
ppc64el	34.626,2 kB	125.611,0 kB	[Liste der Dateien]
s390x	33.121,1 kB	112.251,0 kB	[Liste der Dateien]