Paket: bagel (1.2.2-6)

[ Källkod: 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.

Andra paket besläktade med bagel

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libboost-serialization1.74.0 (>= 1.74.0+ds1)

  serialization library for C++

• dep: libc6 (>= 2.35)

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  GCC stödbibliotek

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 (>= 4.0.2) [ej amd64]

  Shared libraries for MPICH

  dep: libmpich12 (>= 4.0.2-3+b1) [amd64]

• dep: libstdc++6 (>= 11)

  GNU standardbibliotek v3 för C++

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

Hämta bagel

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	35.936,3 kbyte	111.174,0 kbyte	[filförteckning]
arm64	34.016,2 kbyte	98.538,0 kbyte	[filförteckning]
mips64el	33.315,5 kbyte	132.448,0 kbyte	[filförteckning]
ppc64el	34.518,4 kbyte	122.730,0 kbyte	[filförteckning]
s390x	34.798,5 kbyte	110.938,0 kbyte	[filförteckning]