bagel 1.2.2-1 source package in Ubuntu


bagel (1.2.2-1) unstable; urgency=medium

  * New upstream release.
  * debian/patches/fix_dkhgrad.patch: Removed, no longer needed. 

 -- Michael Banck <email address hidden>  Tue, 01 Jan 2019 12:20:07 +0100

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Uploaded by:
Debichem Team on 2019-01-01
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Disco release on 2019-01-07 universe misc


File Size SHA-256 Checksum
bagel_1.2.2-1.dsc 2.0 KiB 8be2da221153bc6409c648a6dcc6b812dc0d90d03efb70c14f9ea3f6cfa5b791
bagel_1.2.2.orig.tar.gz 39.6 MiB b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a
bagel_1.2.2-1.debian.tar.xz 6.9 KiB 2951c7df5551e867ab95589e416575d9cd3e88ff0e1f131ef14955ee874a7658

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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
 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
  * 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

bagel-dbgsym: debug symbols for bagel