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: Python - Size: 4.71 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 20 - Forks: 1