bagel 1.1.1-1 source package in Ubuntu
Changelog
bagel (1.1.1-1) unstable; urgency=medium * New upstream point release. * debian/patches/add_missing_includes.patch: New patch. * debian/rules (LIBS): Removed -lmpi (Closes: 897095). -- Michael Banck <email address hidden> Sun, 06 May 2018 22:26:51 +0200
Upload details
- Uploaded by:
- Debichem Team on 2018-05-07
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Cosmic | release | on 2018-05-07 | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.1.1-1.dsc | 2.0 KiB | fc914b40c19f92970f45f99ed0ed62a44d97165607970b620b6b322fab51f58a |
| bagel_1.1.1.orig.tar.gz | 39.5 MiB | 60d46496c25d18698acf67f39ca7150d0c6daf49944a8e47cf0c10a0e31d245f |
| bagel_1.1.1-1.debian.tar.xz | 5.6 KiB | 2cfb7399fafb9ef7cade2b104daee73aed79b7c927d31111b3db4c98724994d2 |
Available diffs
- diff from 1.1.0-1 to 1.1.1-1 (30.3 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
