Subject: Ab Initio EPR?

From: <[email-masked]>
Date: Sat, 1 Oct 94 12:23:06 +0100

Dear Netters

      Can somebody answer those questions?

   1) Is it possible to predict or at least to interpret EPR
     spectra from ab initio quantum mechanical calulations
     for radicals?

   2)  If so, is there software to do it from the information
     given by standard quantum chemical calculations codes?

   3)  Which kind of calculation is neccesary or recommended 
     to calculate EPR spectra? Is it enough with Hartree-Fock
     calculations, say UHF, or is it neccesary to go beyond
     Hartree-Fock wavefuncion?

   4)  How good is the spin density given by UHF calculations
     when compared to that given by EPR?

       Please, answer directly to me. Of course, I shall summarize 
     for the net.

       Thank you in advance

	      Jose Antonio Mejias Romero
	      Departamento de Quimica-Fisica
	      Universidad de Sevilla. Spain

	      e-mail:  [email-masked]