[molpro-user] no convergence in dis1

Wafaa M. Fawzy wafaa.fawzy at murraystate.edu
Sun May 17 15:45:06 BST 2009

Hi All, 
I had an optimization run using CCSD(T)/aug-cc-pVQZ level of calcultion and the nocheck option as 
startcmd=hf ! 
optg, gradient=1.d-5 
The calculation was terminated normally after 4 optimizations. However, I get the following after 
each optimization: 
Starting numerical gradient for UCCSD(T) 
Numerical gradient completed. CPU-time: 18535.27 sec, Elapsed: 18593.44 sec 
Allow Hydrogens! 
no convergence in dis1, ss= Inf 
no convergence in dis1, ss= Inf 

Does anyone knows what the above no convergence message means? 
Thank you so much for your assistance, Wafaa

Wafaa M. Fawzy
Assistant Professor
Department of Chemistry
423 Blackburn Science Building
Murray State University
Murray, KY 42071

Phone: 270-809-6473

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