Paketti: bagel (1.2.2-8)
Links for bagel
Debian-palvelut:
Imuroi lähdekoodipaketti bagel:
Ylläpitäjät:
- Debichem Team (Laadunvalvontasivu, Mail Archive)
- Michael Banck (Laadunvalvontasivu)
- Graham Inggs (Laadunvalvontasivu)
External Resources:
- Kotisivu [www.nubakery.org]
Samankaltaisia paketteja:
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.
Muut pakettiin bagel liittyvät paketit
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- tai libblas.so.3
- näennäispaketti, jonka toteuttaa libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libboost-serialization1.83.0 (>= 1.83.0)
- serialization library for C++
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- dep: libc6 (>= 2.34)
- GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC:n apukirjasto
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- tai liblapack.so.3
- näennäispaketti, jonka toteuttaa liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmpich12
- Shared libraries for MPICH
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- dep: libstdc++6 (>= 13.1)
- GNU standardi C++ -kirjasto, versio 3
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- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals
Imuroi bagel
Arkkitehtuuri | Paketin koko | Koko asennettuna | Tiedostot |
---|---|---|---|
riscv64 | 35,212.1 kt | 92,608.0 kt | [tiedostoluettelo] |