软件包：bagel（1.2.2-7）

[ 源代码： 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.

其他与 bagel 有关的软件包

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虚包由这些包填实： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libboost-regex1.83.0-icu72 [sparc64]

  本虚包由这些包填实： libboost-regex1.83.0

• dep: libboost-serialization1.83.0 (>= 1.83.0)

  serialization library for C++

• dep: libboost-test1.83.0 (>= 1.83.0) [sparc64]

  components for writing and executing test suites

• dep: libc6 (>= 2.34) [riscv64]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

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

• dep: libc6.1 (>= 2.37) [ia64]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6.1-udeb

• dep: libgcc-s1 (>= 4.0) [除 ia64]

  GCC 支持库

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

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

  本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 (>= 4.1.2) [除 amd64, ppc64]

  Shared libraries for MPICH

  dep: libmpich12 (>= 4.1.2-2) [amd64]

  dep: libmpich12 (>= 4.2.0) [ppc64]

• dep: libstdc++6 (>= 13.1)

  GNU 标准 C++ 库，第3版

• dep: libunwind8 [ia64]

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

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

下载 bagel

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
amd64	35,829.0 kB	110,334.0 kB	[文件列表]
arm64	34,009.4 kB	98,154.0 kB	[文件列表]
ia64 （非官方移植版）	36,308.1 kB	188,816.0 kB	[文件列表]
mips64el	34,072.6 kB	131,453.0 kB	[文件列表]
ppc64 （非官方移植版）	35,894.4 kB	126,639.0 kB	[文件列表]
ppc64el	34,398.5 kB	122,026.0 kB	[文件列表]
riscv64	34,727.3 kB	92,202.0 kB	[文件列表]
s390x	37,151.2 kB	115,990.0 kB	[文件列表]
sparc64 （非官方移植版）	33,037.1 kB	109,765.0 kB	[文件列表]