Subject: CI one-particle density VS CI density

From: Arvydas Tamulis <tamulis)at(mserv.itpa.lt>
Date: Wed, 24 Dec 2003 16:01:48 +0200 (EET)

Dear Netters,

I have calculated neutral radical molecule using:
#P UHF EPR-II TD(NStates=5,Root=5) Density=all IOp(6/12=3) Prop=EPR

I would like to compare two algorithms in G98: CI one-particle VS CI density.
My question is:

Where I can find formulae and algorithms installed in Gaussian 98, Revision A.7
calculating:
B1) total atomic charges and B2) total atomic spin densities  by the:
Population analysis using the CI ONE-PARTICLE DENSITY.

B1) total atomic charges and B2) total atomic spin densities  by the:
Population analysis using the CI DENSITY ????

My second question is: why G98 A.7 alarms when calculating:

Electrostatic Properties Using The CI Density
 Warning!  Using spin rather than total density!
 --- Only the electronic contributions will be computed

What it is new in these algorithms: CI one-particle density VS CI density
installed in G03?

Merry Christmas and very Happy New Year for You!

Regards, Arvydas Tamulis