Spin density for each MO

Vladimir Rybkin rybk... at gmail.com
Tue Sep 26 09:10:34 UTC 2017

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).



понедельник, 25 сентября 2017 г., 16:44:38 UTC+2 пользователь Xiaoming Wang 
> Hello,
> Is there a way to print the spin density for each MO?
> Best,
> Xiaoming
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