bagel 1.1.0-1 source package in Ubuntu
Changelog
bagel (1.1.0-1) unstable; urgency=medium * New upstream release. * debian/watch: New file. -- Michael Banck <email address hidden> Sat, 10 Feb 2018 15:44:13 +0100
Upload details
- Uploaded by:
- Debichem Team on 2018-02-10
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Bionic | release | on 2018-02-11 | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.1.0-1.dsc | 2.0 KiB | 39b7414c087ad073cafbd10b080d5bc911abb7ae3e3bcc79af01a4b2d4b09306 |
| bagel_1.1.0.orig.tar.gz | 39.5 MiB | bc8cf0a2561028d20acffb63b8052d8fa687c013d85c93dc407f82b9fe0416f7 |
| bagel_1.1.0-1.debian.tar.xz | 5.4 KiB | 6e93c263401bcdb6cf3e246ec3056c7e118edf1069733772e9419f214237d8ae |
Available diffs
- diff from 1.0.1-3 to 1.1.0-1 (141.8 KiB)
No changes file available.
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
