[molpro-user] Full CI convergence problems with hydrogen

Lorenzo Lodi l.lodi at ucl.ac.uk
Tue Mar 20 19:23:52 GMT 2007

Peter Knowles wrote:
> This works fine (after correcting the benign syntax error in the input) 
> with both versions 2002.6 and 2006.1 here. I can't reproduce your 
> aug-cc-pVQZ number (I get -1.01901806) but perhaps this is for a 
> different bond length. 

My mistake, the values I quoted were for r=0.9 bohrs. For r=0.8 I obtain 
the same value as you report.

> Tatiana's comment about integral thresholds is of 
> course relevant, and should be investigated, particularly for short bond 
> lengths.

Thank you, that helped. I added
at the beginning and now I get for example -0.76919222 for r=0.6, while 
before it was -228.00188

Thank you,


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