Subject: MOPAC Spin Density Matrix Interpretation

From: "pankratov" <[email-masked]>
Date: Mon, 26 Feb 96 11:56:50 +0300

Dear netters,
   I would greatly appreciate an advice concerning interpretation
of the UHF MOPAC spin density matrix. To obtain spin densities on
atoms, is it correct to summarize the diagonal elements?  What is
the physical sense of the non-diagonal elements, which are absent
within the more simple consideration,  e.g., for the RHF (INDO or
others),    where   spin density   is equal  to "ro alpha"  minus
"ro beta"?
                          Prof. Dr. Sc. Alexei N. Pankratov
                               Department of Chemistry
                     N.G. Chernyshevskii Saratov State University
                        83 Astrakhanskaya Str., Saratov 410071
                                        Russia
                     E-mail:  [email-masked]
                     Fax:     ++7(8452)240446