[adf-list]正交化的mo's

Erik van Lenthe. vanlenthe在scm.com.
1月6日09:30:29 CET 2015

Dear Jonathan Furtado,

In order to get the MO's in the output, one should use a scalar 
relativistic (spin-restricted) fragment, which is the whole molecule,
and include
EPRINT
   SFO eig ovl
END
See
www.scm.com/Doc/Doc2014/ADF/Examples/metatagTlH_SO_analysis.html

Best regards,
Erik van Lenthe
SCM

You wrote:
> Dear ADF-team,
>      Is there a way to print orthogonalized (complex) MO's for a 
> spin-orbit,nosymm, non-collinear calculation.
>
> I have tried  "print lowMO" but it gives no ouptput.
> Kind regards,
>
> Joathan
>
>
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