Hi! Look at the FORCE_EVAL / DFT / MULTIPLICITY Ilya. On Dec 13, 9:04 am, æç¦å Li Fujun <yon... at gmail.com> wrote: > Hi, everybody > > Can I define spin multiplicity of a system ? If I can, what is the keyword? > > Any word you say will be helpful. > Thank you for your time! > > Fujun