Spin density for each MO

[Vladimir Rybkin]

Dear all,

just a brief and obvious remark:
1) in a spin-restricted calculation MO spin densities are zero everywhere 
as alha- and beta- spacial functions are the same;
2) in a spin-unrestricted calculation one deals with spin-orbitals (rather 
than MOs). However, the spin density distribution of a spin-orbitals is the 
same as its electron density distribution (up to a constant factor).

Yours,

Vladimir

понедельник, 25 сентября 2017 г., 16:44:38 UTC+2 пользователь Xiaoming Wang 
написал:
>
> Hello,
>
> Is there a way to print the spin density for each MO?
>
> Best,
> Xiaoming
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170926/fd21ef78/attachment.htm>