Pakket: aces3 (3.0.8-9 en anderen)

[ 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, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34) [niet alpha, ia64, sh4]

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

  dep: libc6 (>= 2.37) [sh4]

• dep: libc6.1 (>= 2.34) [alpha]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

  dep: libc6.1 (>= 2.37) [ia64]

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (pthreads)

• dep: libgcc-s1 (>= 4.0) [niet hppa, i386, ia64, m68k]

  GCC support bibliotheek

  dep: libgcc-s1 (>= 4.2) [i386, ia64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support bibliotheek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support bibliotheek

• dep: libgfortran5 (>= 8)

  Runtime library for GNU Fortran applications

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• 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: libopenmpi3t64 (>= 4.1.6)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ Library v3

• dep: libunwind8 [ia64]

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

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  compressiebibliotheek - programma's

aces3 downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	3.0.8-9+b1	40.140,5 kB	143.814,0 kB	[overzicht]
amd64	3.0.8-9+b1	39.211,2 kB	125.205,0 kB	[overzicht]
arm64	3.0.8-9+b1	40.695,9 kB	162.360,0 kB	[overzicht]
armel	3.0.8-9+b1	44.344,3 kB	188.945,0 kB	[overzicht]
armhf	3.0.8-9+b1	45.912,4 kB	172.081,0 kB	[overzicht]
hppa (unofficial port)	3.0.8-9+b1	39.945,9 kB	243.938,0 kB	[overzicht]
i386	3.0.8-9+b1	40.217,7 kB	134.519,0 kB	[overzicht]
ia64 (unofficial port)	3.0.8-9+b1	47.007,6 kB	251.361,0 kB	[overzicht]
m68k (unofficial port)	3.0.8-9+b1	39.216,5 kB	104.658,0 kB	[overzicht]
mips64el	3.0.8-9+b1	40.239,1 kB	162.720,0 kB	[overzicht]
ppc64 (unofficial port)	3.0.8-9+b1	39.313,8 kB	164.987,0 kB	[overzicht]
ppc64el	3.0.8-9+b1	40.087,6 kB	163.384,0 kB	[overzicht]
riscv64	3.0.8-9+b2	48.075,4 kB	181.375,0 kB	[overzicht]
s390x	3.0.8-9+b1	42.882,6 kB	138.623,0 kB	[overzicht]
sh4 (unofficial port)	3.0.8-9+b1	42.743,1 kB	156.082,0 kB	[overzicht]
sparc64 (unofficial port)	3.0.8-9+b1	42.665,4 kB	264.703,0 kB	[overzicht]
x32 (unofficial port)	3.0.8-9+b1	38.337,8 kB	125.068,0 kB	[overzicht]