[ Bron: bagel ]
Pakket: bagel (1.1.0-1)
Verwijzigingen voor bagel
Trisquel bronnen:
Het bronpakket bagel downloaden:
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
- Graham Inggs
Externe bronnen:
- Homepage [www.nubakery.org]
Vergelijkbare pakketten:
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.
Andere aan bagel gerelateerde pakketten
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libopenblas-base
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- dep: libboost-serialization1.65.1
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- dep: libc6 (>= 2.14)
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Ook een virtueel pakket geboden door: libc6-udeb
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- dep: libgcc1 (>= 1:4.0)
- GCC support library
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- dep: liblapack3
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- of liblapack.so.3
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- dep: libmpich12
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- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
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- dep: libxc4 (>= 3.0.0)
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