DoNOF: Donostia Natural Orbital Functional open-source programΒΆ

DoNOF is an open-source implementation of natural-orbital-functional-based methods for quantum chemistry.

_images/Logo-DoNOF.jpeg

The DoNOF computer program is designed to solve the energy minimization problem of a natural-orbital-functional (NOF) that describes the ground-state of an N-electron system at absolute zero temperature. The program includes the NOFs developed in the Donostia quantum chemistry group, namely PNOFi [i=3-7]. The solution is established by optimizing the energy functional with respect to the occupation numbers and to the natural orbitals, separately.