Pakket: aces3 (3.0.8-7)

[ Bron: 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.

Tags: Role: Program

Andere aan aces3 gerelateerde pakketten

• dep: aces3-data (>= 3.0.8)

  Advanced Concepts in Electronic Structure III

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  of libblas.so.3

  virtueel pakket geboden door libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

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

  GCC support bibliotheek

  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

  of liblapack.so.3

  virtueel pakket geboden door 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

aces3 downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	39.180,7 kB	125.151,0 kB	[overzicht]
arm64	39.889,2 kB	162.337,0 kB	[overzicht]
armel	44.099,1 kB	188.963,0 kB	[overzicht]
armhf	45.635,8 kB	172.083,0 kB	[overzicht]
i386	40.215,9 kB	134.441,0 kB	[overzicht]
mips64el	39.920,5 kB	162.680,0 kB	[overzicht]
mipsel	40.011,1 kB	163.304,0 kB	[overzicht]
ppc64el	40.113,1 kB	163.386,0 kB	[overzicht]
s390x	42.449,0 kB	138.109,0 kB	[overzicht]