Paket: bagel (1.2.2-8 och andra)

[ 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-serialization1.83.0 (>= 1.83.0)

  serialization library for C++

• dep: libc6 (>= 2.34) [riscv64]

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

  dep: libc6 (>= 2.35) [ej ia64, loong64, riscv64]

  dep: libc6 (>= 2.40) [loong64]

• dep: libc6.1 (>= 2.37) [ia64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6.1-udeb

• dep: libgcc-s1 (>= 4.0) [ej ia64]

  GCC stödbibliotek

  dep: libgcc-s1 (>= 4.2) [ia64]

• 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 [ej ia64]

  Shared libraries for MPICH

  dep: libmpich12 (>= 4.1.2) [ia64]

• dep: libstdc++6 (>= 13.1)

  GNU standardbibliotek v3 för C++

• dep: libunwind8 [ia64]

  library to determine the call-chain of a program - runtime

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

Hämta bagel

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
amd64	1.2.2-8	36.333,8 kbyte	112.216,0 kbyte	[filförteckning]
arm64	1.2.2-8	34.589,0 kbyte	100.008,0 kbyte	[filförteckning]
ia64 (inofficiell anpassning)	1.2.2-7	36.308,1 kbyte	188.816,0 kbyte	[filförteckning]
loong64 (inofficiell anpassning)	1.2.2-8	36.901,0 kbyte	105.032,0 kbyte	[filförteckning]
mips64el	1.2.2-8	34.031,2 kbyte	131.892,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	1.2.2-8	37.503,4 kbyte	129.256,0 kbyte	[filförteckning]
ppc64el	1.2.2-8	35.246,5 kbyte	124.328,0 kbyte	[filförteckning]
riscv64	1.2.2-8	35.212,1 kbyte	92.608,0 kbyte	[filförteckning]
s390x	1.2.2-8	37.494,1 kbyte	120.256,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	1.2.2-8+b1	33.305,4 kbyte	111.602,0 kbyte	[filförteckning]