https://bugzilla.redhat.com/show_bug.cgi?id=1167175 Bug ID: 1167175 Summary: Review Request: CheMPS2 - spin-adapted DMRG for ab initio quantum chemistry Product: Fedora Version: rawhide Component: Package Review Severity: medium Priority: medium Assignee: nobody@xxxxxxxxxxxxxxxxx Reporter: talcite@xxxxxxxxx QA Contact: extras-qa@xxxxxxxxxxxxxxxxx CC: package-review@xxxxxxxxxxxxxxxxxxxxxxx Spec URL: http://www.chemistry.mcmaster.ca/ayers/downloads/CheMPS2.spec SRPM URL: http://www.chemistry.mcmaster.ca/ayers/downloads/CheMPS2-1.4-1.fc20.src.rpm Description: The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements. Fedora Account System Username: talcite@xxxxxxxxx -- You are receiving this mail because: You are on the CC list for the bug. You are always notified about changes to this product and component _______________________________________________ package-review mailing list package-review@xxxxxxxxxxxxxxxxxxxxxxx https://admin.fedoraproject.org/mailman/listinfo/package-review