bagel binary package in Ubuntu Bionic ppc64el
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.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
---|---|---|---|---|---|---|---|---|---|
2018-02-11 10:08:31 UTC | Published | Ubuntu Bionic ppc64el | release | universe | science | Optional | 1.1.0-1 | ||
|
|||||||||
Deleted | Ubuntu Bionic ppc64el | proposed | universe | science | Optional | 1.1.0-1 | |||
|
|||||||||
2018-02-11 10:08:36 UTC | Superseded | Ubuntu Bionic ppc64el | release | universe | science | Optional | 1.0.1-3 | ||
|
|||||||||
2018-02-12 12:10:09 UTC | Deleted | Ubuntu Bionic ppc64el | proposed | universe | science | Optional | 1.0.1-3 | ||
|
|||||||||
2017-11-14 09:20:45 UTC | Superseded | Ubuntu Bionic ppc64el | proposed | universe | science | Optional | 1.0.1-2 | ||
|
|||||||||
2017-11-14 21:50:07 UTC | Superseded | Ubuntu Bionic ppc64el | release | universe | science | Optional | 1.0.1-1 | ||
|
|||||||||
2017-11-16 00:10:10 UTC | Deleted | Ubuntu Bionic ppc64el | proposed | universe | science | Optional | 1.0.1-1 | ||
|
|||||||||
2017-11-12 10:58:46 UTC | Superseded | Ubuntu Bionic ppc64el | release | universe | science | Optional | 0.0~git20170906-2 | ||
|
|||||||||
2017-11-13 12:10:10 UTC | Deleted | Ubuntu Bionic ppc64el | proposed | universe | science | Optional | 0.0~git20170906-2 | ||
|
|||||||||
2017-10-31 13:03:20 UTC | Superseded | Ubuntu Bionic ppc64el | release | universe | science | Optional | 0.0~git20170109-1 | ||
|