Package: aces3 (3.0.8-7)

Links for aces3

Debian Resources:

Download Source Package aces3:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.qtp.ufl.edu]

Similar packages:

Avancerede koncepter i Electronic Structure III

ACESIII er et program for elektronisk stukturberegning med fokus på korrelaterede metoder. Det er den parallelle efterfølger til ACESII, der indarbejder Super Instruction Assembly Language (SIAL) som paralleliseringsrammeværktøj. Inkluderede funktioner:

Energier, analytiske gradienter og analytiske hessematricer for de følgende metoder:

 * Begrænset/ubegrænset spin eller begrænset open-shell Hartree-Fock (HF)
 * Andenrangs Moeller-Plesset perbutationsteori (MP2)

Energier og analytiske gradienter for de følgende metoder:

 * Coupled cluster singles and doubles (CCSD)

Derudover kan programmet beregne de følgende metoder:

 * Coupled cluster singles and doubles with pertubative triples (CCSD(T))
 * Quadratic configuration-interaction singles and doubles (QCISD)

Forhøjede tilstande kan beregnes med de følgende metoder:

 * Qadratic configuration interaction singles and doubles
 * Coupled cluster equation-of-motion (EOM-CC)

Programmet inkluderer også et internt optimeringsprogram for koordinatgeometri. Hvis analytiske gradienter ikke er tilgængelige, så bruges numeriske gradienter via finitte forskelle.

Tags: Role: Program

Other Packages Related to aces3

depends

recommends

suggests

enhances

dep: aces3-data (>= 3.0.8)

Avancerede koncepter i Electronic Structure III
dep: libblas3

Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.29)

GNU C-bibliotek: Delte biblioteker
also a virtual package provided by libc6-udeb
dep: libgcc-s1 (>= 4.0) [not i386, mipsel]

GCC støttebibliotek

dep: libgcc-s1 (>= 4.2) [i386, mipsel]
dep: libgfortran5 (>= 8)

Kørselstidsbibliotek for GNU Fortran-programmer
dep: liblapack3

Bibliotek for lineære algebrarutiner 3 - delt version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.0.4)

Bibliotek til beskedvideresendelse med høj ydelse - delt bibliotek
dep: libstdc++6 (>= 5.2)

GNU Standard C++ bibliotek v3

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Architecture	Package Size	Installed Size	Files
amd64	39,180.7 kB	125,151.0 kB	[list of files]
arm64	39,889.2 kB	162,337.0 kB	[list of files]
armel	44,099.1 kB	188,963.0 kB	[list of files]
armhf	45,635.8 kB	172,083.0 kB	[list of files]
i386	40,215.9 kB	134,441.0 kB	[list of files]
mips64el	39,920.5 kB	162,680.0 kB	[list of files]
mipsel	40,011.1 kB	163,304.0 kB	[list of files]
ppc64el	40,113.1 kB	163,386.0 kB	[list of files]
s390x	42,449.0 kB	138,109.0 kB	[list of files]