Package: wnpp Severity: wishlist Owner: Sebastian Wouters <sebastianwout...@gmail.com>
* Package name : chemps2 Version : 1.4 Upstream Author : Sebastian Wouters <sebastianwout...@gmail.com> * URL : https://github.com/SebWouters/CheMPS2 * License : GPLv2 Programming Lang: C++, Python Description : spin-adapted DMRG for ab initio quantum chemistry chemps2 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. Usefulness: chemps2 will be needed for psi4 (http://www.psicode.org/), horton (http://theochem.github.io/horton/), and pyscf (https://github.com/sunqm/pyscf). psi4 is, and horton will be, packaged for debian and redhat. Maintaining: As the upstream author of chemps2, developed at Ghent University, I want my library to be useful for others. Therefore the library will be integrated in other quantum chemistry packages. Since I have an ongoing employment in academia, I will continue to maintain the upstream source as well as the package for this intent.