Hello

I have been doing frequency hyperpolarisability calculations on the Toluene molecule at the LB94/Vdiff level and at some frequencies (500, 515, 400 nm) I get an error in the hyperpolarizability program part saying:

" Extra DFT term (g_xc) too large
 beta (diff,total)= 0.22033618275712E+00 0.49362407245446E-01
 Extra DFT term (g_xc) too large
 beta (diff,total)= 0.22033618275712E+00 0.49362407245446E-01"

and at the end of the program it prints
"<Jun06-2003> <18:01:21> CAUTION! Extra DFT term related to g_xc suspiciously large
 <Jun06-2003> <18:01:21> CAUTION! Extra DFT term related to g_xc suspiciously large"

The program calulates the hyperpolarisability tensors but I am not sure how reliable they are, especially the frequency dependent. Any suggestions why is this message appearing will be helpfull. I get the same message for other molecules and other approximating methods (GRACLB) as well near their absorption frequencies in the harmonic wavelength. My suspicion is it has to do something with the size of the basis set.

Thanks
Best Regards
Lefteris

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Lefteris Danos
School of Chemistry
Highfield
University of Southampton
Southampton
SO17 1BJ
UK
 
Tel : +44 (0) 2380 59 4150
Fax : +44 (0) 2380 59 3781

 
Email : ld4_at_soton.ac.uk
http://www.soton.ac.uk/~jgfchem
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Received on 2003-11-13 22:14:58