While optimizing compound having two thiophene ring with -CN, -CF3 group with 6-31g+(d,p)in DFT convergence error occurs. I try all possible method for optimization. But it not done yet. Can anyone gave me some suggestions
Farhina Abid Probably the main problem is the use of diffuse functions. Try to optimize first using 6-31(d,p) basis set and after refinine the optimization using 631+G(d,p)