bagel 1.0.1-1 source package in Ubuntu
Changelog
bagel (1.0.1-1) unstable; urgency=medium
* New upstream stable release. New features include:
+ Magnetic fields in relativistic CASSCF
* debian/patches/skip_failing_testcases.patch: Updated.
* debian/control: Updated description.
* debian/bagel.dirs: New file.
* debian/rules (override_dh_auto_install): Install HTML manual.
-- Michael Banck <email address hidden> Sat, 11 Nov 2017 15:43:40 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.0.1-1.dsc | 2.1 KiB | d5fbf23c184d37ed968037eb11af10c486a77601e8c3c579e22f10f34daa1d7c |
| bagel_1.0.1.orig.tar.gz | 39.5 MiB | 708239f44c68d860a6b3d781143afd40f2e289499cba33e51d3276a96198c5da |
| bagel_1.0.1-1.debian.tar.xz | 5.4 KiB | c0898a35f71f11f3475113b38c8a6e61a79750d3643f4da15a240fa97659bb85 |
Available diffs
- diff from 0.0~git20170906-2 to 1.0.1-1 (82.8 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-data: No summary available for bagel-data in ubuntu bionic.
No description available for bagel-data in ubuntu bionic.
- bagel-dbgsym: debug symbols for bagel
