Paketti: bagel (1.2.2-6)

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Imuroi lähdekoodipaketti bagel:

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Kotisivu [www.nubakery.org]

Samankaltaisia paketteja:

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.

Muut pakettiin bagel liittyvät paketit

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

tai libblas.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libboost-serialization1.74.0 (>= 1.74.0+ds1)

serialization library for C++
dep: libc6 (>= 2.35)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC:n apukirjasto
dep: liblapack3

Library of linear algebra routines 3 - shared version

tai liblapack.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12 (>= 4.0.2) [ei amd64]

Shared libraries for MPICH

dep: libmpich12 (>= 4.0.2-3+b1) [amd64]
dep: libstdc++6 (>= 11)

GNU standardi C++ -kirjasto, versio 3
dep: libxc9 (>= 5.0.0)

Library of Exchange-Correlation Functionals

Imuroi bagel

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	35,936.3 kt	111,174.0 kt	[tiedostoluettelo]
arm64	34,016.2 kt	98,538.0 kt	[tiedostoluettelo]
mips64el	33,315.5 kt	132,448.0 kt	[tiedostoluettelo]
ppc64el	34,518.4 kt	122,730.0 kt	[tiedostoluettelo]
s390x	34,798.5 kt	110,938.0 kt	[tiedostoluettelo]