软件包：aces3（3.0.8-9 以及其他的）

[ 源代码： aces3  ]

Advanced Concepts in Electronic Structure III

ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include:

Energies, analytic gradients and analytic hessians for the following methods:

 * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Energies and analytic gradients for the following methods:

 * Coupled cluster singles and doubles (CCSD)

Additionally, it can compute energies for the following methods:

 * Coupled cluster singles and doubles with pertubative triples (CCSD(T))
 * Quadratic configuration-interaction singles and doubles (QCISD)

Excited states can be calculated by the following methods:

 * Qadratic configuration interaction singles and doubles
 * Coupled cluster equation-of-motion (EOM-CC)

It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.

标签: 角色: 程序

其他与 aces3 有关的软件包

• dep: aces3-data (>= 3.0.8)

  Advanced Concepts in Electronic Structure III

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

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

• dep: libc6 (>= 2.34)

  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: libgcc-s1 (>= 4.0) [除 i386]

  GCC 支持库

  dep: libgcc-s1 (>= 4.2) [i386]

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

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

• dep: libopenmpi3t64 (>= 4.1.6)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 13.1)

  GNU 标准 C++ 库，第3版

下载 aces3

下载可用于所有硬件架构的

硬件架构	版本	软件包大小	安装后大小	文件
amd64	3.0.8-9+b1	39,211.2 kB	125,205.0 kB	[文件列表]
arm64	3.0.8-9+b1	40,695.9 kB	162,360.0 kB	[文件列表]
armel	3.0.8-9+b1	44,344.3 kB	188,945.0 kB	[文件列表]
armhf	3.0.8-9+b1	45,912.4 kB	172,081.0 kB	[文件列表]
i386	3.0.8-9+b1	40,217.7 kB	134,519.0 kB	[文件列表]
mips64el	3.0.8-9+b1	40,239.1 kB	162,720.0 kB	[文件列表]
ppc64el	3.0.8-9+b1	40,087.6 kB	163,384.0 kB	[文件列表]
s390x	3.0.8-9+b1	42,882.6 kB	138,623.0 kB	[文件列表]