Subject: ab initio calculation on heme

From: "Mauro A. Cremonini" <[email-masked]>
Date: Fri, 3 Oct 1997 18:37:10 +0200 (MET DST)

Dear netters,
can anybody point me to some fundamental publication about ab intio
calculation of hemes? In particular I would be glad to know which basis
set is best suited for calculating spin delocalization from iron to heme.

Thank you very much.
Mauro

============================================
Mauro Andrea Cremonini, PhD
Food Science and Technology Laboratory
University of Bologna
Via Ravennate 1020 - Cesena - Italy
FAX:+39.547.382348
e-mail: [email-masked]
73 de IK4QIX
============================================