wave-functions

There are 2 repositories under wave-functions topic.

  • yangwangmadrid/EzReson

    An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

    Language:Python25232
  • juRS

    real-space/juRS

    Real-space grid Density Functional Theory for large systems

    Language:Fortran5302