Package: bagel (1.1.0-1)
Links for bagel
Trisquel Resources:
Download Source Package bagel:
Maintainer:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
- Graham Inggs
External Resources:
- Homepage [www.nubakery.org]
Similar packages:
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.
Other Packages Related to bagel
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- or libblas.so.3
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-
- dep: libboost-serialization1.65.1
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- dep: libc6 (>= 2.14)
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also a virtual package provided by libc6-udeb
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- dep: libgcc1 (>= 1:4.0)
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- dep: liblapack3
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- or liblapack.so.3
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- dep: libmpich12
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- dep: libstdc++6 (>= 6)
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- dep: libxc4 (>= 3.0.0)
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Download bagel
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
amd64 | 34,366.0 kB | 119362 kB | [list of files] |