Subject: CCL: TDDFT for multiplets

From: ShuBin Liu <[email-masked]>
Date: Wed, 5 Jan 2000 14:29:47 -0500 (EST)

Hi, All CCLers: 

When I perform time-dependent DFT calculations for the singlet or triplet
state of some molecule, following error often comes up:

!!!Fatal Error: The smallest alpha delta epsilon is -0.30057073D+00

I understand that this line is from L801 when orbital coefficients are
checked and can be bypassed by using iop(8/11=1). My questions are why
this happens and how one can fix it.

If you know the answers to these questions, please kindly let me know.
Thank you in advance!

Shubin
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Shubin Liu, Ph.D.		
Research Associate			Tele: 919-660-1531(Office)
Department of Chemistry		              919-929-6856(Home)			   
Duke University				Email:[email-masked]
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