Pakket: bagel (1.2.2-8 en anderen)

Verwijzigingen voor bagel

Debian bronnen:

Het bronpakket bagel downloaden:

Beheerders:

Externe bronnen:

Homepage [www.nubakery.org]

Vergelijkbare pakketten:

Computational Chemistry Package

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.

It can compute energies and gradients for the following methods:

 * 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)

Additionally, it can compute energies for the following methods:

 * 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 dimers and for multiple sites via
   density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.

BAGEL does not include a disk interface, so computations need to fit in memory.

Andere aan bagel gerelateerde pakketten

depends

recommends

suggests

enhances

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: libboost-serialization1.83.0 (>= 1.83.0)

serialization library for C++
dep: libc6 (>= 2.34) [riscv64]

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

dep: libc6 (>= 2.35) [niet ia64, loong64, riscv64]

dep: libc6 (>= 2.40) [loong64]
dep: libc6.1 (>= 2.37) [ia64]

GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6.1-udeb
dep: libgcc-s1 (>= 4.0) [niet ia64]

GCC support bibliotheek

dep: libgcc-s1 (>= 4.2) [ia64]
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: libmpich12 [niet ia64]

Shared libraries for MPICH

dep: libmpich12 (>= 4.1.2) [ia64]
dep: libstdc++6 (>= 13.1)

GNU Standard C++ Library v3
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime
dep: libxc9 (>= 5.0.0)

Library of Exchange-Correlation Functionals

bagel downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	1.2.2-8	36.333,8 kB	112.216,0 kB	[overzicht]
arm64	1.2.2-8	34.589,0 kB	100.008,0 kB	[overzicht]
ia64 (unofficial port)	1.2.2-7	36.308,1 kB	188.816,0 kB	[overzicht]
loong64 (unofficial port)	1.2.2-8	36.901,0 kB	105.032,0 kB	[overzicht]
mips64el	1.2.2-8	34.031,2 kB	131.892,0 kB	[overzicht]
ppc64 (unofficial port)	1.2.2-8	37.503,4 kB	129.256,0 kB	[overzicht]
ppc64el	1.2.2-8	35.246,5 kB	124.328,0 kB	[overzicht]
riscv64	1.2.2-8	35.212,1 kB	92.608,0 kB	[overzicht]
s390x	1.2.2-8	37.494,1 kB	120.256,0 kB	[overzicht]
sparc64 (unofficial port)	1.2.2-8+b1	33.305,4 kB	111.602,0 kB	[overzicht]