Paket: bagel (1.2.2-1)

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Hemsida [www.nubakery.org]

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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.

Andra paket besläktade med bagel

beror

rekommenderar

föreslår

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

eller libblas.so.3

virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libboost-regex1.67.0 (>= 1.67.0-10)

regular expression library for C
dep: libboost-serialization1.67.0

serialization library for C
dep: libboost-test1.67.0

components for writing and executing test suites
dep: libc6 (>= 2.14) [amd64]

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb

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

GCC stödbibliotek

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

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas-base
dep: libmpich12

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

GNU standardbibliotek v3 för C
dep: libxc5 (>= 3.0.0)

Library of Exchange-Correlation Functionals

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Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	34.255,4 kbyte	110.655,0 kbyte	[filförteckning]
arm64	32.085,2 kbyte	97.539,0 kbyte	[filförteckning]