Package: bagel (1.2.2-2)

[ 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.

Other Packages Related to bagel

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3

  virtual package provided by 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
  also a virtual package provided by libc6-udeb

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

  GCC support library

  dep: libgcc-s1 (>= 4.2) [not amd64, s390x]

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 (>= 3.4.1) [not amd64]

  Shared libraries for MPICH

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

• dep: libstdc++6 (>= 9)

  GNU Standard C++ Library v3

• dep: libxc5 (>= 3.0.0)

  Library of Exchange-Correlation Functionals

Download bagel

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	34,588.1 kB	113,963.0 kB	[list of files]
arm64	33,155.2 kB	99,803.0 kB	[list of files]
mips64el	32,600.6 kB	134,410.0 kB	[list of files]
ppc64el	34,626.2 kB	125,611.0 kB	[list of files]
s390x	33,121.1 kB	112,251.0 kB	[list of files]