#1 Mon Apr 02, 2018 4:23 pm
Registered: Apr 2018
This is Cheng, I am working on EDA analysis (unrestricted calculation) on a diradical transition state via Q-Chem.
But I have a hard time for getting a diradical nature of the transition state in my calculation. In more detail, I am studying the chemical process: two close-shell singlet species react with each other to generate two doublet radical products. The transition state has been proved a diradical species. Now I am working on EDA analysis on this diradical transition state, where two fragments are two close-shell singlets (i.e. reactant-like). All my calculation were actually close-shell (i.e S^2 =0 or very close to 0). I wonder if is there any way to ensure the EDA can capture the diradical nature of the transition state?
An example input file. Feel free to let me know whether I made a mistake here.