bagel 0.0~git20170109-1 source package in Ubuntu
Changelog
bagel (0.0~git20170109-1) unstable; urgency=medium
* New upstream development snapshot. New features include:
+ Periodic HF via the Fast Multipole Method (FMM)
+ Non-Adiabatic Coupling Matrix Elements (NACMEs) for CASSCF and CASPT2.
* debian/patches/fix_linking_error.patch: Adjusted.
* debian/patches/skip_failing_testcases.patch: Refreshed.
* debian/patches/add_missing_file.patch: Removed, no longer needed.
* debian/patches/disable_large_integral_file.patch: Removed.
* debian/patches/skip_mrci.patch: Likewise.
* debian/rules (CXXFLAGS): Add -DZDOT_RETURN.
-- Michael Banck <email address hidden> Tue, 17 Jan 2017 20:20:33 +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_0.0~git20170109-1.dsc | 2.1 KiB | 78c394d7d86dc25e8b6a01c15519ac117dfc386a5d164af20f539e1f26923ad5 |
| bagel_0.0~git20170109.orig.tar.gz | 31.0 MiB | f1ff851acb03d15383f59962c19c878a5641c131df223ccea313eeb3382468b3 |
| bagel_0.0~git20170109-1.debian.tar.xz | 5.9 KiB | 0dc28d3e8fb88a4f1fec0ddef9dee6607728ffbe0cba7e0372106567d7694991 |
Available diffs
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 artful.
No description available for bagel-data in ubuntu artful.
- bagel-dbgsym: debug symbols for bagel
