Paket: aces3 (3.0.8-7)

[ 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, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

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

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

  GCC stödbibliotek

  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

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av 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 standardbibliotek v3 för C++

Hämta aces3

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	39.180,7 kbyte	125.151,0 kbyte	[filförteckning]
arm64	39.889,2 kbyte	162.337,0 kbyte	[filförteckning]
armel	44.099,1 kbyte	188.963,0 kbyte	[filförteckning]
armhf	45.635,8 kbyte	172.083,0 kbyte	[filförteckning]
i386	40.215,9 kbyte	134.441,0 kbyte	[filförteckning]
mips64el	39.920,5 kbyte	162.680,0 kbyte	[filförteckning]
mipsel	40.011,1 kbyte	163.304,0 kbyte	[filförteckning]
ppc64el	40.113,1 kbyte	163.386,0 kbyte	[filförteckning]
s390x	42.449,0 kbyte	138.109,0 kbyte	[filförteckning]