openmolcas 20.10-2 source package in Ubuntu


openmolcas (20.10-2) unstable; urgency=medium

  * debian/rules (FFLAGS): New environment variable, add
    -fno-expensive-optimizations to the default Fortran flags.

 -- Michael Banck <email address hidden>  Sat, 02 Jan 2021 00:52:15 +0100

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Uploaded by:
Debichem Team on 2021-01-02
Uploaded to:
Original maintainer:
Debichem Team
any all
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Impish proposed on 2021-04-23 universe misc


File Size SHA-256 Checksum
openmolcas_20.10-2.dsc 2.2 KiB 3ed10892c23792d6e5954355891fafb14fc5d91b295001294a4245881b9212b5
openmolcas_20.10.orig.tar.gz 33.1 MiB 73f73beaebbcff5d02b5bb0748d07c5b8e81784fae6122729c7e7aeed730fe42
openmolcas_20.10-2.debian.tar.xz 26.7 KiB 2415bfa374605569d54fb9b809f133d520f6521c85a9494d8eefba4a31c30eea

Available diffs

No changes file available.

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