Paket: bagel (1.2.2-8)

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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 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 (>= 2.35)

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC stödbibliotek
dep: liblapack3

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12

Shared libraries for MPICH
dep: libstdc++6 (>= 13.1)

GNU standardbibliotek v3 för C++
dep: libxc9 (>= 5.0.0)

Library of Exchange-Correlation Functionals

Hämta bagel

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	36.333,8 kbyte	112.216,0 kbyte	[filförteckning]