chemps2-dbgsym binary package in Ubuntu Trusty amd64

 chemps2 is a scientific library which contains a spin-adapted
 implementation of the density matrix renormalization group (DMRG)
 for ab initio quantum chemistry. This method allows one to obtain
 numerical accuracy in active spaces beyond the capabilities of
 full configuration interaction (FCI).
 For an 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 second order reduced density
 matrix (2-RDM) of the active space. With the latter, various
 molecular properties can be calculated, as well as the gradient and
 Hessian for orbital rotations or nuclear displacements. In addition,
 several correlation functions can be obtained to investigate the
 electronic structure in the active space.
 This package installs the executable which parses Hamiltonians in
 fcidump format, performs DMRG sweeps according to a user-defined
 convergence scheme, and writes the 2-RDM as output.

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2015-11-01 21:08:56 UTC Published Ubuntu Trusty amd64 backports universe science Optional 1.6-1build1~ubuntu14.04.1
  • Published on 2015-11-01

Source package