Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Spin density from CASSCF in a cube file

Pavlo Solntsev
pavlo.solntsev@gmail.com


Dear Alex and all forum users.

I have calculated spin-density using CASSCF with the following line
$eldens spind=.t. ieden=1 where=cube  $end
$cube $end
I got my cube file, it looks good to me. But i realized it contains surface of two different signs: negative and positive. The positive sign in a spin density surface corresponding to a localization of electron(s). It makes total sense from the picture i got. But negative sign is not clear to me. Does it represent a hole? Does it have a chemical meaning? Do we need to worry about negative sign if we are interesting in location of the electron?

I know, that spin density within UHF wavefunction is alpha-beta surface. But what about MCSCF wave function?

Maybe someone from this forum has a reference related to the idea about spin density. It would be great.

Pavlo.


[ Previous ] [ Next ] [ Index ]           Tue Jul 22 '14 6:01pm
[ Reply ] [ Edit ] [ Delete ]           This message read 548 times