From owner-chemistry@ccl.net Tue Jan 11 09:03:00 2011
From: "Krishna Chaitanya Gunturu krishnachaitanya.gunturu|*|gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: problem with G09 wave function
Message-Id: <-43601-110111011005-24409-MKOnjLcvikrgO1t75/TkYQ,,server.ccl.net>
X-Original-From: "Krishna Chaitanya Gunturu" <krishnachaitanya.gunturu,,gmail.com>
Date: Tue, 11 Jan 2011 01:10:04 -0500


Sent to CCL by: "Krishna Chaitanya Gunturu" [krishnachaitanya.gunturu|*|gmail.com]
Dear CCL'ers

I am trying to generate wave function for a heterocycle molecule which is expected to show diradical character. So I started with simple CH3 radical and there I could generate wave functions for total spin, alph-spin and beta-spin properly (here properly means in wave function files I could see proper occupation numbers and electron distribution between alpha and beta spins). But when it comes to my molecule, in beta  spin wave function I could not find any MO with occupation 1 or near to 1. Most of the MOs are with negligible occupation numbers and even total MOs from alpha and beta spins are not matching with the total MOs in total spin wave function. But when I use UB3LYP method I could find the matching between occupation numbers and total MOs from these three wave functions.

But surprisingly for CH3 radical even restricted method (B3LYP/6-31G**) gives properly, then why not for my molecule. I even tried with CCSD method also but failed. 

I would be great-full if some one rectify me if I am in wrong direction or having wrong concept about wave function generation.

Thanking you

Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India