Пакет: bagel (1.2.2-2)

[ Източник: 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.

Други пакети, свързани с bagel

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

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

  serialization library for C++

• dep: libc6 (>= 2.29)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  GCC support library

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  или liblapack.so.3

  виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 (>= 3.4.1-3)

  Shared libraries for MPICH

• dep: libstdc++6 (>= 9)

  GNU Standard C++ Library v3

• dep: libxc5 (>= 3.0.0)

  Library of Exchange-Correlation Functionals

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	34 588,1 кБ	113 963,0 кБ	[списък на файловете]