bagel binary package in Ubuntu Focal 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 | ||
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2020-03-03 22:44:02 UTC | Published | Ubuntu Focal ppc64el | release | universe | science | Optional | 1.2.2-1ubuntu1 | ||
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Deleted | Ubuntu Focal ppc64el | proposed | universe | science | Optional | 1.2.2-1ubuntu1 | |||
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2020-03-03 22:46:13 UTC | Superseded | Ubuntu Focal ppc64el | release | universe | science | Optional | 1.2.2-1 | ||
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