bagel 1.2.2-7 source package in Ubuntu
Changelog
bagel (1.2.2-7) unstable; urgency=medium * Team upload. * Fix FTBFS against boost 1.83. (Closes: #1056088) -- Anton Gladky <email address hidden> Mon, 25 Dec 2023 17:08:13 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- alpha amd64 arm64 ia64 kfreebsd-amd64 mips64el ppc64 ppc64el riscv64 s390x sparc64
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Oracular | release | universe | misc | |
| Noble | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.2.2-7.dsc | 2.2 KiB | 634b7c5c3d93368bfecc79db19ad4a80ebc81c85177101888d48cd91a7e45aa9 |
| bagel_1.2.2.orig.tar.gz | 39.6 MiB | b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a |
| bagel_1.2.2-7.debian.tar.xz | 8.7 KiB | 749485cfab45d692050c5f47a9d4a04a69022149cc53ef1edd0b8edc2d044623 |
Available diffs
- diff from 1.2.2-6 to 1.2.2-7 (893 bytes)
- diff from 1.2.2-6build1 (in Ubuntu) to 1.2.2-7 (962 bytes)
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
