Dear all, I want to calculate NMR of fullerene with 2 negative charge. The first step scf calculation can not converged only if smearing is used. But for NMR calculation, smearing is forbidden. Does anyone know how to solve this problem?
I have tried that first do a scf calcultion with smearing, then do nscf calculation without smearing. At last do NMR calculation. But the result is so wrong! Thanks. PJ Ren Dalian Institution of Chemical Physics, Chinese Academy of Science.
