Paket: aces3 (3.0.8-9 och andra) [debports]

[ Källkod:  ]

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.

Andra paket besläktade med aces3

• dep: aces3-data (>= 3.0.8)

  Paketet inte tillgängligt

• 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: libc6 (>= 2.34) [riscv64]

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

• 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) [riscv64]

  GCC stödbibliotek

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

• 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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.1.4) [riscv64]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [ia64]

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 13.1) [ia64]

  GNU standardbibliotek v3 för C++

  dep: libstdc++6 (>= 5.2) [riscv64]

• dep: libunwind8 [ia64]

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

Hämta aces3

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
ia64 (inofficiell anpassning)	3.0.8-9+b1	47.007,6 kbyte	251.361,0 kbyte	[filförteckning]
riscv64 (inofficiell anpassning)	3.0.8-9	47.944,8 kbyte	180.425,0 kbyte	[filförteckning]