Pakiet: bagel (1.1.0-1)

Odnośniki dla bagel

Zasoby systemu Trisquel:

Pobieranie pakietu źródłowego bagel:

Opiekun:

Debichem Team (Archiwum e-mail)

Original Maintainers:

Debichem Team (Archiwum e-mail)
Michael Banck
Graham Inggs

Zasoby zewnętrzne:

Strona internetowa [www.nubakery.org]

Podobne pakiety:

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.

Inne pakiety związane z bagel

wymaga

poleca

sugeruje

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

lub libblas.so.3

pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libopenblas-base
dep: libboost-serialization1.65.1

serialization library for C++
dep: libc6 (>= 2.14)

GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb
dep: libgcc1 (>= 1:4.0)

GCC support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

lub liblapack.so.3

pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas-base
dep: libmpich12

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

GNU Standard C++ Library v3
dep: libxc4 (>= 3.0.0)

Library of Exchange-Correlation Functionals

Pobieranie bagel

Pobierz dla wszystkich dostępnych architektur
Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
amd64	34 366,0 KiB	119362 KiB	[lista plików]

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