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.
PythonGPL-3.0
Issues
- 8
计算共轭分子三重态,报错
#3 opened by FreemanTheMaverick - 1
- 3
Error reading fchk file
#1 opened by shaoqx