Paket: bagel (1.2.2-7) [debports]

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Homepage [www.nubakery.org]

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.

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dep: libblas3

Grundlegende Unterprogramme für Lineare Algebra, gemeinsame Bibliothek

oder libblas.so.3

virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libboost-regex1.83.0-icu72

virtuelles Paket, bereitgestellt durch libboost-regex1.83.0
dep: libboost-serialization1.83.0 (>= 1.83.0)

Serialisierungsbibliothek für C++
dep: libboost-test1.83.0 (>= 1.83.0)

components for writing and executing test suites
dep: libc6 (>= 2.35)

GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC Support-Bibliothek
dep: liblapack3

Bibliothek von Routinen für Lineare Algebra (3) - gemeinsame Version

oder liblapack.so.3

virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12 (>= 4.1.2)

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

GNU-Implementierung der Standard-C++-Bibliothek (Version 3)
dep: libxc9 (>= 5.0.0)

Library of Exchange-Correlation Functionals

bagel herunterladen

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