Subject: MOPAC93 - MECI

From: Gerd Thys <[email-masked]>
Date: Wed, 23 Nov 1994 11:41:19 +0100 (MET)

Dear Netters,

I'm interested in excitation energies of larger molecules (#atoms = 40-60).

After geometry-optimization, I use the options 1SCF MECI C.I.=n, 
with n up to 8 or 9 ornitals. For n-values >9, I get the warning-message 
"TOO MANY CONFIGURATIONS"....

I would like to include ALL orbitals in the MECI-calculation. Would this 
possible by slightly modifying the code? Did someone already try to 
include more than 10 orbitals? Please let me know...   

Best regards

Gerd

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Gerd Thys                        Ph.D. Student
Structural Chemistry Group
University of Antwerp (UIA)
Universiteitsplein 1             E-mail: [email-masked]
B-2610 wilrijk                   URL: http://www.uia.ac.be/u/thys/index.html
BELGIUM 
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