Package: aces3 (3.0.8-9 and others)

[ Source: aces3  ]

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

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• dep: aces3-data (>= 3.0.8)

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  or libblas.so.3

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Download aces3

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	3.0.8-9+b1	40,140.5 kB	143,814.0 kB	[list of files]
amd64	3.0.8-9+b1	39,211.2 kB	125,205.0 kB	[list of files]
arm64	3.0.8-9+b1	40,695.9 kB	162,360.0 kB	[list of files]
armel	3.0.8-9+b1	44,344.3 kB	188,945.0 kB	[list of files]
armhf	3.0.8-9+b1	45,912.4 kB	172,081.0 kB	[list of files]
hppa (unofficial port)	3.0.8-9+b1	39,945.9 kB	243,938.0 kB	[list of files]
i386	3.0.8-9+b1	40,217.7 kB	134,519.0 kB	[list of files]
ia64 (unofficial port)	3.0.8-9+b1	47,007.6 kB	251,361.0 kB	[list of files]
m68k (unofficial port)	3.0.8-9+b1	39,216.5 kB	104,658.0 kB	[list of files]
mips64el	3.0.8-9+b1	40,239.1 kB	162,720.0 kB	[list of files]
ppc64 (unofficial port)	3.0.8-9+b1	39,313.8 kB	164,987.0 kB	[list of files]
ppc64el	3.0.8-9+b1	40,087.6 kB	163,384.0 kB	[list of files]
riscv64	3.0.8-9+b2	48,075.4 kB	181,375.0 kB	[list of files]
s390x	3.0.8-9+b1	42,882.6 kB	138,623.0 kB	[list of files]
sh4 (unofficial port)	3.0.8-9+b1	42,743.1 kB	156,082.0 kB	[list of files]
sparc64 (unofficial port)	3.0.8-9+b1	42,665.4 kB	264,703.0 kB	[list of files]
x32 (unofficial port)	3.0.8-9+b1	38,337.8 kB	125,068.0 kB	[list of files]