[Pw_forum] How to calculate NMR for negative charged system?

[renpj at dicp.ac.cn]

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.