bagel 1.0.1-3 source package in Ubuntu


bagel (1.0.1-3) unstable; urgency=medium

  * debian/control: Handle removal of bagel-data package via Breaks: and
    Replaces: (Closes: #881645).

 -- Michael Banck <email address hidden>  Mon, 13 Nov 2017 21:35:53 +0100

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Uploaded by:
Debichem Team on 2017-11-14
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

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Series Pocket Published Component Section


File Size SHA-256 Checksum
bagel_1.0.1-3.dsc 2.0 KiB 67a02e6e58981632873a1f26eaceba05d6cbfa820e45c7d252a1ff7d453e2ad6
bagel_1.0.1.orig.tar.gz 39.5 MiB 708239f44c68d860a6b3d781143afd40f2e289499cba33e51d3276a96198c5da
bagel_1.0.1-3.debian.tar.xz 5.4 KiB cd2cdeb70e7306269b7be54bfc3de7680812e9f6dcd70c3abc5773fadfec8d91

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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