bagel 1.0.1-1 (ppc64el binary) in ubuntu bionic
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)
* Extended multistate CASPT2 (XMS-CASPT2)
.
Additionally, it can compute energies for the following methods:
* Configuration-
* Full configuration-
* Multi-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 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.
Details
- Package version:
- 1.0.1-1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
- bagel_1.0.1-1_ppc64el.deb (33.7 MiB)