Package: bagel (1.2.2-6)

[ 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, 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 Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  GCC support library

• 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 (>= 4.0.2) [not amd64]

  Shared libraries for MPICH

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

• dep: libstdc++6 (>= 11)

  GNU Standard C++ Library v3

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

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Architecture	Package Size	Installed Size	Files
amd64	35,936.3 kB	111,174.0 kB	[list of files]
arm64	34,016.2 kB	98,538.0 kB	[list of files]
mips64el	33,315.5 kB	132,448.0 kB	[list of files]
ppc64el	34,518.4 kB	122,730.0 kB	[list of files]
s390x	34,798.5 kB	110,938.0 kB	[list of files]