Binary package “bagel” in ubuntu xenial
Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-
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)
.
Additionally, it can compute energies for the following methods:
* Mult-state internally contracted multireference configuration-
(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 does not include a disk interface, so computations need to fit in
memory.
Source package
Published versions
- bagel 0.0~git20150902-1ubuntu2 in amd64 (Proposed)
- bagel 0.0~git20150902-1ubuntu2 in amd64 (Release)
- bagel 0.0~git20150902-1ubuntu2 in arm64 (Proposed)
- bagel 0.0~git20150902-1ubuntu2 in arm64 (Release)
- bagel 0.0~git20150902-1ubuntu2 in ppc64el (Proposed)
- bagel 0.0~git20150902-1ubuntu2 in ppc64el (Release)
- bagel 0.0~git20150902-1ubuntu2 in s390x (Proposed)
- bagel 0.0~git20150902-1ubuntu2 in s390x (Release)