[CP2K-user] [CP2K:12460] Re: unwrapped ions during CELL_OPT

[Patrick Gono]

Dear Yingchun,

The default MULTIPLICITY value of 0 evaluates to 1 in the case of an even
number of electrons (singlet) and to 2 in the case of an odd number of
electrons (doublet).

Yours sincerely,
Patrick Gono

On Tue, Nov 5, 2019 at 3:43 PM Yingchun Zhang <zhangyin... at 126.com>
wrote:

> what do you mean with " MULTIPLICITY  0" in your input file, it's 2s+1
>
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