Пакет: aces3 (3.0.8-7)

[ Източник: 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.

Етикети: Role: Program

Други пакети, свързани с aces3

• dep: aces3-data (>= 3.0.8)

  Advanced Concepts in Electronic Structure III

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libgcc-s1 (>= 4.0) [не i386, mipsel]

  GCC support library

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

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  или liblapack.so.3

  виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.4)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	39 180,7 кБ	125 151,0 кБ	[списък на файловете]
arm64	39 889,2 кБ	162 337,0 кБ	[списък на файловете]
armel	44 099,1 кБ	188 963,0 кБ	[списък на файловете]
armhf	45 635,8 кБ	172 083,0 кБ	[списък на файловете]
i386	40 215,9 кБ	134 441,0 кБ	[списък на файловете]
mips64el	39 920,5 кБ	162 680,0 кБ	[списък на файловете]
mipsel	40 011,1 кБ	163 304,0 кБ	[списък на файловете]
ppc64el	40 113,1 кБ	163 386,0 кБ	[списък на файловете]
s390x	42 449,0 кБ	138 109,0 кБ	[списък на файловете]