Summary: Spin density from a GUGA calculation?
A while ago I asked the following question:
>Is there a way to calculate spin density from a GUGA-based CASSCF
>package)? I would like to calculate the spin density for triplets and open
I have received only one answer:
>From: noj malcolm [mailto:noj_malcolm "at@at" hotmail.com]
>Sent: Monday, August 09, 1999 4:27 PM
>To: janicki1 "at@at" earthlink.net
>Subject: guga spin density
> I don't know about this in Gamess , but in general this is a non-trivial
>thing to do, I know that it is possible in MOLCAS3 and above, and it is
>achieved by transforming to a determinant basis.
>If you get any positive response, or good references for this I would be
>interested to get a summary.
janicki1 "at@at" earthlink.net