Paketti: bagel (1.2.2-1)

[ Source: 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.

Muut pakettiin bagel liittyvät paketit

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  tai libblas.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libboost-regex1.67.0 (>= 1.67.0-10)

  regular expression library for C++

• dep: libboost-serialization1.67.0

  serialization library for C++

• dep: libboost-test1.67.0

  components for writing and executing test suites

• dep: libc6 (>= 2.14) [amd64]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

  dep: libc6 (>= 2.17) [arm64]

• dep: libgcc1 (>= 1:4.0) [amd64]

  GCC:n apukirjasto

  dep: libgcc1 (>= 1:4.2) [arm64]

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  tai liblapack.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas-base

• dep: libmpich12

  Shared libraries for MPICH

• dep: libstdc++6 (>= 6)

  GNU standardi C++ -kirjasto, versio 3

• dep: libxc5 (>= 3.0.0)

  Library of Exchange-Correlation Functionals

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Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	34,255.4 kt	110,655.0 kt	[tiedostoluettelo]
arm64	32,085.2 kt	97,539.0 kt	[tiedostoluettelo]