Package: bagel (1.2.2-1)

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Homepage [www.nubakery.org]

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Beregningskemipakke

BAGEL (Brilliantly Advanced General Electronic-structure Library) er en beregningskemipakke rettet mod parallelle beregninger i stor skala. Pakken specialiserer sig i meget præcise metoder og inkluderer tæthedstilpasning og relativistiske effekter for de fleste af metoderne den implementerer.

Pakken kan beregne energier og overgange for de følgende metoder:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Complete active space second order perturbation theory (CASPT2)
 * Extended multistate CASPT2 (XMS-CASPT2)

Derudover kan der beregnes energier for de følgende metoder:

 * Configuration-interaction singles (CIS)
 * Full configuration-interaction (FCI)
 * Multi-state internally contracted multireference configuration-
   interaction (ic-MRCI)
 * N-electron valence-state second order perturbation theory (NEVPT2)
 * Active-space decomposition (ASD) for dimere og for flere sider via
   density matrix renormalization group (ASD-DMRG)

BAGEL kan optimere stationære geometrier og koniske kryds og beregne vibrationsfrekvenser.

BAGEL inkluderer ikke en diskgrænseflade, så beregninger skal passe ind i hukommelsen.

Other Packages Related to bagel

depends

recommends

suggests

enhances

dep: libblas3

Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libboost-regex1.67.0 (>= 1.67.0-10)

Regulært udtryksbibliotek for C
dep: libboost-serialization1.67.0

Serialiseringsbibliotek for C
dep: libboost-test1.67.0

Komponenter til at skrive og afvikle testpakker
dep: libc6 (>= 2.14) [amd64]

GNU C-bibliotek: Delte biblioteker
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.17) [arm64]
dep: libgcc1 (>= 1:4.0) [amd64]

GCC støttebibliotek

dep: libgcc1 (>= 1:4.2) [arm64]
dep: liblapack3

Bibliotek for lineære algebrarutiner 3 - delt version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas-base
dep: libmpich12

Shared libraries for MPICH
dep: libstdc 6 (>= 6)

GNU Standard C bibliotek v3
dep: libxc5 (>= 3.0.0)

Library of Exchange-Correlation Functionals

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Architecture	Package Size	Installed Size	Files
amd64	34,255.4 kB	110,655.0 kB	[list of files]
arm64	32,085.2 kB	97,539.0 kB	[list of files]