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openmolcas package

openmolcas 23.10-1build2 source package in Ubuntu

Changelog

openmolcas (23.10-1build2) noble; urgency=medium

  * No-change rebuild for CVE-2024-3094

 -- William Grant <email address hidden>  Mon, 01 Apr 2024 18:03:12 +1100

Upload details

Uploaded by:
William Grant
Uploaded to:
Noble
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Oracular release universe misc
Noble release universe misc

Downloads

File Size SHA-256 Checksum
openmolcas_23.10.orig.tar.gz 38.3 MiB e93b65964a9f1b1ac90e8d56de60d613da5801072bcab76a4da249049e387a1c
openmolcas_23.10-1build2.debian.tar.xz 28.6 KiB 3ccd90f6e8d1a7cd7cb9369f16326074e8988543f91e4f1fba2836183fb34463
openmolcas_23.10-1build2.dsc 2.3 KiB 18a1c65bd7a67fd0f01b869235786347fe2ab7edf0910083873ce3657b24b2f5

Available diffs

View changes file

Binary packages built by this source

openmolcas: Quantum chemistry software package

 The key feature of OpenMolcas is the multiconfigurational approach to the
 electronic structure.
 .
 It can compute energies, gradients and hessians for the following methods:
  * Hartree-Fock SCF (HF)
  * Complete active space SCF (CASSCF)
 .
 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 and restricted active space SCF (CASSCF/RASSCF)
 .
 Additionally, it can compute energies for the following methods:
  * Closed shell Moeller-Plesset perturbation theory (MP2)
  * Complete active space second order perturbation theory (CASPT2)
  * Coupled-cluster singles doubles (CCSD), optionally wihth
    Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
  * CD/RI Coupled-cluster singles doubles with perturbative
    triples (CCSD(T))
  * Density Matrix Renormalization Group SCF (DMRG-SCF)

openmolcas-data: Quantum chemistry software package (data files)

 The key feature of OpenMolcas is the multiconfigurational approach to the
 electronic structure.
 .
 This package contains data files.

openmolcas-dbgsym: debug symbols for openmolcas