bagel 1.2.2-1ubuntu1 source package in Ubuntu
Changelog
bagel (1.2.2-1ubuntu1) focal; urgency=medium * Drop python detection from build machinery, which is unused. -- Dimitri John Ledkov <email address hidden> Tue, 03 Mar 2020 10:22:40 +0000
Upload details
- Uploaded by:
- Dimitri John Ledkov
- Uploaded to:
- Focal
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Focal | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.2.2.orig.tar.gz | 39.6 MiB | b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a |
| bagel_1.2.2-1ubuntu1.debian.tar.xz | 7.3 KiB | 0d17f6a430771448efe6fb74dbedf16cc59045b9552e826c5523a3a0186b3920 |
| bagel_1.2.2-1ubuntu1.dsc | 2.1 KiB | 1d9e2324651ddca8a83efca18d979ce029c983f798a75a2f73d5d59aab8c0646 |
Available diffs
- diff from 1.2.2-1 (in Debian) to 1.2.2-1ubuntu1 (1.1 KiB)
- diff from 1.2.2-1build1 to 1.2.2-1ubuntu1 (909 bytes)
Binary packages built by this source
- bagel: 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.
- bagel-dbgsym: debug symbols for bagel
