TDDFT problem using NWCHEM 6.1

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Forum Regular

1:19:02 PM PST - Wed, Feb 29th 2012
Hi Davide, Looks like you have requested too many roots. You probably don't have 20 excited states with 3-21G*. Increase the basis set size or reduce the number of roots. I'll make a note to add a clearer error messge. Best, -Niri niri.govind@pnnl.gov