[CPMD-list] multiplicity

[WANG, YIXUAN]

Dear Colleagues,

If the periodic boundary condition is applied to an isolated cluster system
with spin=1/2 (multiplicity=2), should we still use the same multiplicity or
we need other macroscopic information to determine it?

Additionally, if multiplicity=2 is specified for spin=1/2 system  in an
input LSD approximation has to be added, however if multiplicity is absent (
since default multiplicity is the smallest possible one, it should also be 2
for odd electron system ), LSD is not necessary, which is much faster than
the former. The question is if the latter is reliable. I appreciate your
comments.


Yixuan Wang

Department of Chem. Eng.
University South Carolina
Columbia, SC 29208