Paket: aces3 (3.0.8-6)

[ Källkod: 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.

Märken: Role: Program

Andra paket besläktade med aces3

• dep: aces3-data (>= 3.0.8)

  Advanced Concepts in Electronic Structure III

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.14) [amd64]

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

  dep: libc6 (>= 2.17) [arm64]

  dep: libc6 (>= 2.7) [armhf, i386]

• dep: libgcc1 (>= 1:4.0) [ej i386]

  GCC stödbibliotek

  dep: libgcc1 (>= 1:4.2) [i386]

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas-base

• dep: libopenmpi3

  high performance message passing library -- shared library

• dep: libquadmath0 (>= 4.6) [amd64, i386]

  GCC Quad-Precision Math Library

• dep: libstdc++6 (>= 5.2)

  GNU standardbibliotek v3 för C++

Hämta aces3

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	39.058,4 kbyte	125.087,0 kbyte	[filförteckning]
arm64	40.151,3 kbyte	162.273,0 kbyte	[filförteckning]
armhf	46.144,2 kbyte	173.779,0 kbyte	[filförteckning]
i386	40.005,5 kbyte	134.433,0 kbyte	[filförteckning]